Molecule card · MolClass #17998
1299226
1299226: 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
- 17998
- InChIKey
- NQGDBZQVEPIWHZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)C2CC1C=CC2(C1))NCc3ccco3
- Standard InChI
- InChI=1S/C15H17NO4/c17-14(16-8-12-2-1-5-19-12)9-20-15(18)13-7-10-3-4-11(13)6-10/h1-5,10-11,13H,6-9H2,(H,16,17)
- Stored Murcko scaffold
- o1cccc1CN[CH]CO[CH]C2CC3C=CC2C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.534
- 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 · 1299226