Molecule card · MolClass #17174
1606129
1606129: 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
- 17174
- InChIKey
- NPLVBOXATNWWCU-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)Cc2nc(no2)c3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C14H15Cl2N3O/c15-10-5-4-6-11(16)13(10)14-17-12(20-18-14)9-19-7-2-1-3-8-19/h4-6H,1-3,7-9H2
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CN3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.195 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.844
- 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 · 1606129