Molecule card · MolClass #16382
3042041
3042041: 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
- 16382
- InChIKey
- JRCYEELKOYOMOK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3cc1ccsc1n3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C15H13NO2S/c1-18-15(17)13-9-12-7-8-19-14(12)16(13)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
- Stored Murcko scaffold
- s1ccc2ccn(c12)Cc3ccccc3
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.
- 17509502#47758
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.189
- 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 · 3042041