Molecule card · MolClass #11382
1009056
1009056: 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
- 11382
- InChIKey
- KHPYJVQRBJJYSF-UHFFFAOYSA-N
- Canonical SMILES
- c2ccc3Nc4c5ccccc5(c1ccccc1c4(Nc3(c2)))
- Standard InChI
- InChI=1S/C20H12N2/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)21-17-11-5-6-12-18(17)22-20/h1-12H
- Stored Murcko scaffold
- n1c2ccccc2nc3c1c4ccccc4c5ccccc35
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.938
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1009056