Molecule card · MolClass #17622
1377390
1377390: 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
- 17622
- InChIKey
- GYFKPIKYCZTYPC-UHFFFAOYSA-N
- Canonical SMILES
- CC3Nc1ccccc1C(=O)N3(OC(=O)c2ccc(cc2)C(C)(C)C)
- Standard InChI
- InChI=1S/C20H20N2O3/c1-13-21-17-8-6-5-7-16(17)18(23)22(13)25-19(24)14-9-11-15(12-10-14)20(2,3)4/h5-12H,1-4H3
- Stored Murcko scaffold
- N1=CN(O[CH]c2ccccc2)[CH]c3ccccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.364
- 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 · 1377390