Molecule card · MolClass #30598
49729298
49729298: 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
- 49729298Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30598
- InChIKey
- HBIMGMZGWDSELX-UHFFFAOYSA-N
- Canonical SMILES
- OCCCCC#Cc3c1ccccc1sc3(c2ccsc2)
- Standard InChI
- InChI=1S/C18H16OS2/c19-11-6-2-1-3-8-16-15-7-4-5-9-17(15)21-18(16)14-10-12-20-13-14/h4-5,7,9-10,12-13,19H,1-2,6,11H2
- Stored Murcko scaffold
- s1ccc(c1)-c2sc3ccccc3c2
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
- 1
- 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
- 76.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.569
- 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 · 49729298