Molecule card · MolClass #18133
1449819
1449819: 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
- 18133
- InChIKey
- CPHOHOZBKYXBOE-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c5cnn(c1ccccc1)c5(NC(c2ccccc2)N4(c3ccccc3))
- Standard InChI
- InChI=1S/C23H16N4O/c28-23-20-16-24-27(19-14-8-3-9-15-19)22(20)25-21(17-10-4-1-5-11-17)26(23)18-12-6-2-7-13-18/h1-16H
- Stored Murcko scaffold
- n1cc2[CH]N(c3ccccc3)C(=Nc2n1-c4ccccc4)c5ccccc5
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
- 3
- 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
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.672
- 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 · 1449819