Molecule card · MolClass #17939
1606974
1606974: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 17939
- InChIKey
- ZTRONNUTSZLVMA-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(C(=O)Nc2nc1CCC(C)Cc1s2)
- Standard InChI
- InChI=1S/C16H18N2O2S/c1-10-7-8-12-14(9-10)21-16(17-12)18-15(19)11-5-3-4-6-13(11)20-2/h3-6,10H,7-9H2,1-2H3,(H,17,18,19)
- Stored Murcko scaffold
- n1c(sc2c1CCCC2)N[CH]c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.168
- 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 · 1606974