Molecule card · MolClass #18056
1970164
1970164: 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
- 18056
- InChIKey
- CZAKPSNHDJRYTR-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C3Nc1ccc(F)cc1C4C(=O)N(NC(=O)Cc2ccccc2)C(=O)C34
- Standard InChI
- InChI=1S/C22H18FN3O3/c1-12(2)20-19-18(15-11-14(23)8-9-16(15)24-20)21(28)26(22(19)29)25-17(27)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,25,27)
- Stored Murcko scaffold
- n1cc2cn(cc2c3ccccc13)N[CH]Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.003
- 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 · 1970164