Molecule card · MolClass #15753
1293971
1293971: 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
- 15753
- InChIKey
- GIBNMDXHBAGPFR-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(Nc2coc3ccc1C(C)CC(=O)Oc1c23)
- Standard InChI
- InChI=1S/C19H15NO3/c1-11-5-3-4-6-14(11)20-15-10-22-16-8-7-13-12(2)9-17(21)23-19(13)18(15)16/h3-10,20H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=Cc2ccc3occ(Nc4ccccc4)c3c12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.264
- 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 · 1293971