Molecule card · MolClass #35188
17403649
17403649: 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
- 17403649Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35188
- InChIKey
- CELQNOCWABHQCF-LICLKQGHSA-N
- Canonical SMILES
- O=C4C(=Cc1ccc(o1)c2ccccc2Cl)SC(N4(CC3CCCO3))=S
- Standard InChI
- InChI=1S/C19H16ClNO3S2/c20-15-6-2-1-5-14(15)16-8-7-12(24-16)10-17-18(22)21(19(25)26-17)11-13-4-3-9-23-13/h1-2,5-8,10,13H,3-4,9,11H2/b17-10+
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)C=C3S[CH]N([CH]3)CC4OCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.921 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.492
- 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 · 17403649