Molecule card · MolClass #16090
1983163
1983163: 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
- 16090
- InChIKey
- CKUGMHGNCKDTKE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(CC(Cl)(Cl)Cl)c1C(=O)CCCc1n2C3CCCNC3
- Standard InChI
- InChI=1S/C16H15Cl3N2O/c1-10-12(8-16(17,18)19)15-13(5-2-6-14(15)22)21(10)11-4-3-7-20-9-11/h3-4,7,9H,2,5-6,8H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)-n2ccc3[CH]CCCc32
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
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.663 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.98
- 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 · 1983163