Molecule card · MolClass #17910
1919743
1919743: 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
- 17910
- InChIKey
- VPLHPUAPWNLBBF-MHWRWJLKSA-N
- Canonical SMILES
- CC(=NNC(=O)C1COc2ccccc2(O1))c3cccs3
- Standard InChI
- InChI=1S/C15H14N2O3S/c1-10(14-7-4-8-21-14)16-17-15(18)13-9-19-11-5-2-3-6-12(11)20-13/h2-8,13H,9H2,1H3,(H,17,18)/b16-10+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]C2Oc3ccccc3OC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.051
- 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 · 1919743