Molecule card · MolClass #16528
1988992
1988992: 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
- 16528
- InChIKey
- ILHZKWTZQCRWJI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)c3C(=O)N(CC(=O)Nc1ccc(F)cc1(C))Sc3(n2)
- Standard InChI
- InChI=1S/C17H16FN3O2S/c1-9-7-12(18)4-5-13(9)20-14(22)8-21-17(23)15-10(2)6-11(3)19-16(15)24-21/h4-7H,8H2,1-3H3,(H,20,22)
- Stored Murcko scaffold
- n1cccc2[CH]N(Sc12)C[CH]Nc3ccccc3
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.
- 24813976#32822
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
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.829
- 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 · 1988992