Molecule card · MolClass #16109
1247029
1247029: 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
- 16109
- InChIKey
- FVCLGIKIYIZQOE-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C(=O)Cc1cnn(c1)c2ccccc2)c(O)c3
- Standard InChI
- InChI=1S/C18H16N2O3/c1-23-15-7-8-16(18(22)10-15)17(21)9-13-11-19-20(12-13)14-5-3-2-4-6-14/h2-8,10-12,22H,9H2,1H3
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)C[CH]c3ccccc3
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.
- 14732615#33679
- CCc1cc(c(O)cc1O)C(=O)Cc1cnn(c1)c1ccccc1#152826
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.559
- 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 · 1247029