Molecule card · MolClass #17065
1910081
1910081: 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
- 17065
- InChIKey
- YKFFROOBAVJFJS-LSHDLFTRSA-N
- Canonical SMILES
- c1ccc3c(c1)CCC(C=NOCc2ccc(cc2Cl)Cl)=C3Cl
- Standard InChI
- InChI=1S/C18H14Cl3NO/c19-15-8-7-14(17(20)9-15)11-23-22-10-13-6-5-12-3-1-2-4-16(12)18(13)21/h1-4,7-10H,5-6,11H2/b22-10+
- Stored Murcko scaffold
- N(OCc1ccccc1)=CC2=Cc3ccccc3CC2
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.
- 14740041#51504
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.669 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.701
- 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 · 1910081