Molecule card · MolClass #33633
22404490
22404490: 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
- 22404490Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33633
- InChIKey
- QCRZQSXTLFOEQP-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CN(c1ccc(cc1)Cl)C2(CCCCC2)S3
- Standard InChI
- InChI=1S/C14H16ClNOS/c15-11-4-6-12(7-5-11)16-10-13(17)18-14(16)8-2-1-3-9-14/h4-7H,1-3,8-10H2
- Stored Murcko scaffold
- S1[CH]CN(c2ccccc2)C13CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.802 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.325
- 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 · 22404490