Molecule card · MolClass #17716
1401731
1401731: 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
- 17716
- InChIKey
- TWQHIECFPZNULU-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCN(CC1)C2CNN(C(=O)C2Cl)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C15H12Cl3N3O2/c16-9-1-2-12(11(17)7-9)21-15(23)14(18)13(8-19-21)20-5-3-10(22)4-6-20/h1-2,7-8H,3-6H2
- Stored Murcko scaffold
- N1=CC(=C[CH]N1c2ccccc2)N3CC[CH]CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.634 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.125
- 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 · 1401731