Molecule card · MolClass #77022
5875240
5875240: 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
- Imported compound names
- CD 00995Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 77022
- InChIKey
- VXPXDUGSIZEARG-CSKARUKUSA-N
- Canonical SMILES
- O=C3Nc1ccccc1C3(=Cc2c(cccc2Cl)Cl)
- Standard InChI
- InChI=1S/C15H9Cl2NO/c16-12-5-3-6-13(17)11(12)8-10-9-4-1-2-7-14(9)18-15(10)19/h1-8H,(H,18,19)/b10-8+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]Nc3ccccc23
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.144 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.345
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 00995