Molecule card · MolClass #11562
1913201
1913201: 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
- 11562
- InChIKey
- RLEVXODSFIUNMV-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c2ccccc2(C(=O)NC1CCNCC1)
- Standard InChI
- InChI=1S/C13H10N2O3/c16-12(15-9-5-7-14-8-6-9)10-3-1-2-4-11(10)13(17)18/h1-8H,(H,17,18)(H,14,15,16)
- Stored Murcko scaffold
- n1ccc(cc1)N[CH]c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.356
- 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 · 1913201