Molecule card · MolClass #81254
S 07776
S 07776: 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
- S 07776Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81254
- InChIKey
- MZRSMIOAFFGTPS-UUHMWQSOSA-N
- Canonical SMILES
- Cl.CN3CC(=Cc1ccccc1Cl)C(=O)C(=Cc2ccccc2Cl)C3
- Standard InChI
- InChI=1S/C20H17Cl2NO.ClH/c1-23-12-16(10-14-6-2-4-8-18(14)21)20(24)17(13-23)11-15-7-3-5-9-19(15)22;/h2-11H,12-13H2,1H3;1H/b16-10+,17-11+;
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CNC2
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.
- 22402480#50226
- 17511085#50528
- S 07872#81255
- CN1CC(=Cc2ccccc2Cl)C(=O)C(=Cc2ccccc2Cl)C1.Cl#151858
- CN1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1.Cl#151859
- CN1CC(=Cc2ccccc2Cl)C(=O)C(C1)=Cc1ccccc1Cl#154448
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.723 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.225
- 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 · S 07776