Molecule card · MolClass #14589
3574176
3574176: 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
- 14589
- InChIKey
- INMXMVIDEVJNDQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c3ccc4C(c1ccccc1)=C2C=CC(=N)C=C2N(C)c4(c3)
- Standard InChI
- InChI=1S/C22H21N3/c1-24(2)17-10-12-19-21(14-17)25(3)20-13-16(23)9-11-18(20)22(19)15-7-5-4-6-8-15/h4-14,23H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)C=2c3ccccc3Nc4ccccc42
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 30.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.959
- 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 · 3574176