Molecule card · MolClass #80892
CD 02572
CD 02572: 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 02572Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80892
- InChIKey
- BFGZBWOOHWQVMV-SRZZPIQSSA-N
- Canonical SMILES
- O=C(NN=Cc1cc(cc(c1(O))Cl)Cl)c2ccccc2n3cccc3
- Standard InChI
- InChI=1S/C18H13Cl2N3O2/c19-13-9-12(17(24)15(20)10-13)11-21-22-18(25)14-5-1-2-6-16(14)23-7-3-4-8-23/h1-11,24H,(H,22,25)/b21-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccccc2-n3cccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.499
- 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 02572