Molecule card · MolClass #17759
1941992
1941992: 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
- 17759
- InChIKey
- IVVCQRVZRJDYAP-UKTHLTGXSA-N
- Canonical SMILES
- Cc1ccccc1C(=O)NN3C(=O)C(=Cc2ccco2)SC3=S
- Standard InChI
- InChI=1S/C16H12N2O3S2/c1-10-5-2-3-7-12(10)14(19)17-18-15(20)13(23-16(18)22)9-11-6-4-8-21-11/h2-9H,1H3,(H,17,19)/b13-9+
- Stored Murcko scaffold
- o1cccc1C=C2S[CH]N([CH]2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 119.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.101
- 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 · 1941992