Molecule card · MolClass #32479
49721877
49721877: 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
- 49721877Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32479
- InChIKey
- FNIRMPRTXPXXKQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ncc(CO)c5Cc1c(nc(nc1SCC(=O)Nc2cccc(O)c2)c3ccccc3)Oc45
- Standard InChI
- InChI=1S/C26H22N4O4S/c1-15-23-20(17(13-31)12-27-15)11-21-25(34-23)29-24(16-6-3-2-4-7-16)30-26(21)35-14-22(33)28-18-8-5-9-19(32)10-18/h2-10,12,31-32H,11,13-14H2,1H3,(H,28,33)
- Stored Murcko scaffold
- n1ccc2c(Oc3nc(nc(SC[CH]Nc4ccccc4)c3C2)-c5ccccc5)c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.544 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.85
- 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 · 49721877