Molecule card · MolClass #155104

CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(O)=O.CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(O)=O.C(CNCc1ccccc1)NCc1ccccc1

CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(O)=O.CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)…: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 155104
InChIKey: BBTOYUUSUQNIIY-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C1N2C(=O)C(NC(=O)COC=3C=CC=CC3)C2SC1(C)C.O=C(O)C1N2C(=O)C(NC(=O)COC=3C=CC=CC3)C2SC1(C)C.C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2
Standard InChI: InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2
Stored Murcko scaffold: O(c1ccccc1)C[CH]NC2[CH]N3CCSC32.O(c1ccccc1)C[CH]NC2[CH]N3CCSC32.c1ccc(cc1)CNCCNCc2ccccc2

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 6; CDK 2.12 · 2026-11-01
Rotatable bonds: 19; CDK 2.12 · 2026-11-01
Topological polar surface area: 266.54 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 941.126 g/mol; CDK 2.12 · 2026-11-01
XLogP: 5.582; CDK 2.12 · 2026-11-01

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 85.4%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 89.9%
Applicability domain: In domain
Scaffold similarity: 59.9%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.7%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 91.2%
Applicability domain: In domain
Scaffold similarity: 51.3%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 66.9%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.1%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 72.4%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-11-01

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 90.6%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-11-01

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-11-01

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 85.8%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 83.0%
Applicability domain: In domain
Scaffold similarity: 62.7%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 52.6%
Applicability domain: Outside domain
Scaffold similarity: 47.8%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-11-01

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 56.2%
Applicability domain: In domain
Scaffold similarity: 57.0%

Recorded 2026-11-01

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-11-01

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Proliferation

Model confidence: 61.8%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.