Molecule card · MolClass #26423
26659863
26659863: 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
- 26659863Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26423
- InChIKey
- QZIVKBVZTKZHCY-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(O)=C3C(C1)=Nc2cc(ccc2S3)Cl)
- Standard InChI
- InChI=1S/C14H14ClNOS/c1-14(2)6-10-13(11(17)7-14)18-12-4-3-8(15)5-9(12)16-10/h3-5,17H,6-7H2,1-2H3
- Stored Murcko scaffold
- N=1c2ccccc2SC3=CCCCC13
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.
- 26659644#30664
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.703
- 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 · 26659863