Molecule card · MolClass #17967
1951394
1951394: 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
- 17967
- InChIKey
- VINMFXFNDZWHDJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccccc1C4C(c2ccccc2)SC(=O)N34
- Standard InChI
- InChI=1S/C16H9NO2S/c18-15-12-9-5-4-8-11(12)13-14(20-16(19)17(13)15)10-6-2-1-3-7-10/h1-9H
- Stored Murcko scaffold
- s1cn2cc3ccccc3c2c1-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.388
- 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 · 1951394