Molecule card · MolClass #30230
24797234
24797234: 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
- 24797234Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30230
- InChIKey
- UNPFKWMFOOPVNB-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(CC(O)COCCC)c2nnc(n2(c1ccccc1))S
- Standard InChI
- InChI=1S/C19H29N3O2S/c1-3-5-9-15(13-17(23)14-24-12-4-2)18-20-21-19(25)22(18)16-10-7-6-8-11-16/h6-8,10-11,15,17,23H,3-5,9,12-14H2,1-2H3,(H,21,25)
- Stored Murcko scaffold
- n1ncn(c1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.65
- 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 · 24797234