Molecule card · MolClass #31836
57261690
57261690: 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
- 57261690Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31836
- InChIKey
- YOKWAMVZALNLOD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCc1ccc(cc1Cl)Cl)C2=CC=CN3CCS(=O)(=O)N=C23
- Standard InChI
- InChI=1S/C16H15Cl2N3O3S/c17-12-4-3-11(14(18)10-12)5-6-19-16(22)13-2-1-7-21-8-9-25(23,24)20-15(13)21/h1-4,7,10H,5-6,8-9H2,(H,19,22)
- Stored Murcko scaffold
- N=1SCCN2C=CC=C([CH]NCCc3ccccc3)C12
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.96
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 57261690