Molecule card · MolClass #15062
1986030
1986030: 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
- 15062
- InChIKey
- RVENZTWIDBDKMP-UHFFFAOYSA-N
- Canonical SMILES
- CCn1ccc(n1)C(=O)NC2CCC(CN2)Cl
- Standard InChI
- InChI=1S/C11H11ClN4O/c1-2-16-6-5-9(15-16)11(17)14-10-4-3-8(12)7-13-10/h3-7H,2H2,1H3,(H,13,14,17)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2n[nH]cc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.685 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.786
- 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 · 1986030