Molecule card · MolClass #15796
1978599
1978599: 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
- 15796
- InChIKey
- ZPCGXJFNZYLBST-RBCZPYDQSA-N
- Canonical SMILES
- N=C3N(C(=O)C(=Cc1ccc(o1)c2ccccc2(F))S3)c4nccs4
- Standard InChI
- InChI=1S/C17H10FN3O2S2/c18-12-4-2-1-3-11(12)13-6-5-10(23-13)9-14-15(22)21(16(19)25-14)17-20-7-8-24-17/h1-9,19H/b14-9-,19-16?
- Stored Murcko scaffold
- n1ccsc1N2[CH]SC(=Cc3oc(cc3)-c4ccccc4)[CH]2
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.
- 17434007#48842
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.331
- 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 · 1978599