Molecule card · MolClass #14577
3574100
3574100: 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
- 14577
- InChIKey
- JXLHGKVEIQZHFX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cnc(o2)c4nccc3ccccc34
- Standard InChI
- InChI=1S/C19H14N2O2/c1-22-15-8-6-14(7-9-15)17-12-21-19(23-17)18-16-5-3-2-4-13(16)10-11-20-18/h2-12H,1H3
- Stored Murcko scaffold
- n1ccc2ccccc2c1-c3ncc(o3)-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.776
- 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 · 3574100