Molecule card · MolClass #16451
1916862
1916862: 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
- 16451
- InChIKey
- GKOGMTKQUFEPMJ-LSDHQDQOSA-N
- Canonical SMILES
- ON=C(c3ccc2c(Cc1ccccc12)c3)c4ccccc4(C(=O)O)
- Standard InChI
- InChI=1S/C21H15NO3/c23-21(24)19-8-4-3-7-18(19)20(22-25)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12,25H,11H2,(H,23,24)/b22-20+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccc3-c4ccccc4Cc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.503
- 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 · 1916862