Molecule card · MolClass #17703
1908975
1908975: 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
- 17703
- InChIKey
- MNWVBCFNPXOAIH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cn2c3cc(c(cc3(nc2(C1CCCNC1Cl)))Cl)Cl
- Standard InChI
- InChI=1S/C16H12Cl3N3O2/c1-2-24-14(23)8-22-13-7-11(18)10(17)6-12(13)21-16(22)9-4-3-5-20-15(9)19/h3-7H,2,8H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3ccccc3[nH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.645 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.693
- 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 · 1908975