Molecule card · MolClass #154987

CCOC(=O)CSc1nnc(n1C1CCCCC1)c1cc(nn1Cc1cccc(C)c1)C(C)(C)C

CCOC(=O)CSc1nnc(n1C1CCCCC1)c1cc(nn1Cc1cccc(C)c1)C(C)(C)C: 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: 154987
InChIKey: FIRBGYQSYMIZAO-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CSC1=NN=C(C2=CC(=NN2CC=3C=CC=C(C3)C)C(C)(C)C)N1C4CCCCC4
Standard InChI: InChI=1S/C27H37N5O2S/c1-6-34-24(33)18-35-26-29-28-25(32(26)21-13-8-7-9-14-21)22-16-23(27(3,4)5)30-31(22)17-20-12-10-11-19(2)15-20/h10-12,15-16,21H,6-9,13-14,17-18H2,1-5H3
Stored Murcko scaffold: n1nc(-c2ccnn2Cc3ccccc3)n(c1)C4CCCCC4

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: 5; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-01
Rotatable bonds: 10; CDK 2.12 · 2026-11-01
Topological polar surface area: 100.13 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 495.682 g/mol; CDK 2.12 · 2026-11-01
XLogP: 7.41; 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: 81.3%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.2%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 63.2%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.4%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 56.9%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 97.1%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 56.7%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 24.4%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 21.7%

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: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

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: 31.8%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 23.9%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 72.0%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 98.4%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

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: 28.5%

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: 68.4%
Applicability domain: Outside domain
Scaffold similarity: 26.6%

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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 22.3%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.