Molecule card · MolClass #11395
1913324
1913324: 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
- 11395
- InChIKey
- IOOLYCULOQKEHU-UHFFFAOYSA-N
- Canonical SMILES
- ON=C(Nc1ccccc1)C(=NO)Nc2ccccc2
- Standard InChI
- InChI=1S/C14H14N4O2/c19-17-13(15-11-7-3-1-4-8-11)14(18-20)16-12-9-5-2-6-10-12/h1-10,19-20H,(H,15,17)(H,16,18)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH][CH]Nc2ccccc2
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.
- 35001-52-6#6278
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.892
- 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 · 1913324