Molecule card · MolClass #151653

NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccccc3)C(=O)N12

NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccccc3)C(=O)N12: 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: 151653
InChIKey: UCRMJHYFBFLZOE-UHFFFAOYSA-N
Canonical SMILES: O=C(N)CSC1=NC=2C=CC=CC2C3=NC(C(=O)N13)CCC(=O)NCC=4C=CC=CC4
Standard InChI: InChI=1S/C22H21N5O3S/c23-18(28)13-31-22-26-16-9-5-4-8-15(16)20-25-17(21(30)27(20)22)10-11-19(29)24-12-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H2,23,28)(H,24,29)
Stored Murcko scaffold: N1=CN2[CH]C(N=C2c3ccccc13)CC[CH]NCc4ccccc4

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: 8; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-29
Rotatable bonds: 9; CDK 2.12 · 2026-10-29
Topological polar surface area: 142.52 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 435.501 g/mol; CDK 2.12 · 2026-10-29
XLogP: 0.783; CDK 2.12 · 2026-10-29

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: 31.3%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 94.7%
Applicability domain: In domain
Scaffold similarity: 61.7%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 66.7%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 79.6%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 50.2%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 97.9%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.9%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 91.8%
Applicability domain: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 66.3%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-29

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: 35.2%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 82.9%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 69.2%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-10-29

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: 32.7%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 96.6%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-29

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: 29.4%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 66.3%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.