Molecule card · MolClass #17556
1988753
1988753: 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
- 17556
- InChIKey
- VJYMCPKCZSBEAQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccccc3(NC(=O)C1CC2C(CO)CNC(C)C2(OC1(=O)))
- Standard InChI
- InChI=1S/C19H18N2O5/c1-3-25-16-7-5-4-6-15(16)21-18(23)14-8-13-12(10-22)9-20-11(2)17(13)26-19(14)24/h4-9,22H,3,10H2,1-2H3,(H,21,23)
- Stored Murcko scaffold
- n1ccc2C=C([CH]Oc2c1)[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.
- 7965215#41683
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.338
- 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 · 1988753