Molecule card · MolClass #15701

1610332

1610332: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 15701
InChIKey: SWTBNNNBHYZFID-UHFFFAOYSA-N
Canonical SMILES: CCC1CC(C)(OC1(=O))c3csc(Nc2ccccc2)n3
Standard InChI: InChI=1S/C16H18N2O2S/c1-3-11-9-16(2,20-14(11)19)13-10-21-15(18-13)17-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,17,18)
Stored Murcko scaffold: n1c(scc1C2O[CH]CC2)Nc3ccccc3

Registry normalization: MIGRATED_RAW. 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.

14724817#31849
CCOc1ccc(Nc2scc(n2)C2(C)CC(CC(C)C)C(=O)O2)cc1#150957
CC(C)CC1CC(C)(OC1=O)c1csc(Nc2ccccc2)n1#151342
CC1(CCC(=O)O1)c1csc(Nc2ccccc2Cl)n1#151343
CCOC(=O)C1(CC)CC(C)(OC1=O)c1csc(Nc2ccc(C)cc2)n1#152452

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.772; CDK 2.12 · 2026-08-19

Saved model predictions

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

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1610332