Molecule card · MolClass #11335
1913281
1913281: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 11335
- InChIKey
- MBEAQTGLYSYTAQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(N=C1C(=O)c2ccccc2(C1(=O)))C(=N)N
- Standard InChI
- InChI=1S/C11H10N4O2/c1-15(11(12)13)14-8-9(16)6-4-2-3-5-7(6)10(8)17/h2-5H,1H3,(H3,12,13)
- Stored Murcko scaffold
- c1ccc2[CH][CH][CH]c2c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.593
- 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 · 1913281
Xenopus Actin Polymerization
Dataset #12 · 1913281