Molecule card · MolClass #58455
SEW 05753
SEW 05753: 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
- SEW 05753Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 58455
- InChIKey
- LSXFUUWIYHCMII-BKUYFWCQSA-N
- Canonical SMILES
- CN1CCN(CC1)c3ccccc3(C=NNc2cc(ccc2Cl)Cl)
- Standard InChI
- InChI=1S/C18H20Cl2N4/c1-23-8-10-24(11-9-23)18-5-3-2-4-14(18)13-21-22-17-12-15(19)6-7-16(17)20/h2-7,12-13,22H,8-11H2,1H3/b21-13-
- Stored Murcko scaffold
- N(=Cc1ccccc1N2CCNCC2)Nc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.557
- 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 · SEW 05753