Molecule card · MolClass #31647
14731500
14731500: 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
- 14731500Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31647
- InChIKey
- JGFXPKNCPKUXKK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CSc5ncnc4c3c2CCCCc2c(nc3sc45)N6CCOCC6
- Standard InChI
- InChI=1S/C24H24N4OS2/c1-2-6-16(7-3-1)14-30-24-21-20(25-15-26-24)19-17-8-4-5-9-18(17)22(27-23(19)31-21)28-10-12-29-13-11-28/h1-3,6-7,15H,4-5,8-14H2
- Stored Murcko scaffold
- n1cnc2c(sc3nc(c4c(c32)CCCC4)N5CCOCC5)c1SCc6ccccc6
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
- 5
- 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
- 104.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.607 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.952
- 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 · 14731500