Molecule card · MolClass #81153
RF 00973
RF 00973: 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
- RF 00973Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81153
- InChIKey
- HUKLZPWEPCNLIB-XFXZXTDPSA-N
- Canonical SMILES
- O=C3ON=C(c1ccccc1)C3(=Cc2c(cccc2Cl)Cl)
- Standard InChI
- InChI=1S/C16H9Cl2NO2/c17-13-7-4-8-14(18)11(13)9-12-15(19-21-16(12)20)10-5-2-1-3-6-10/h1-9H/b12-9-
- Stored Murcko scaffold
- N=1O[CH]C(=Cc2ccccc2)C1c3ccccc3
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.
- 5895-0010#24433
- O=C1ON=C(c2ccccc2)C1=Cc1c(Cl)cccc1Cl#151822
- Clc1ccc(cc1)C=c1c(=O)onc1c1ccccc1#154263
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.413
- 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 · RF 00973