Molecule card · MolClass #29379
56324093
56324093: 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
- 56324093Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29379
- InChIKey
- GZUITABIAKMVPG-UHFFFAOYSA-O
- Canonical SMILES
- Oc1ccc(cc1)c5c(C(=O)c2ccc(cc2)OCC[N+]3CCCCC3)c4ccc(O)cc4s5
- Standard InChI
- InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1
- Stored Murcko scaffold
- O(c1ccc(cc1)[CH]c2c(sc3ccccc32)-c4ccccc4)CC[NH+]5CCCCC5
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
- 3
- 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
- 99.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.593 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.495
- 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 · 56324093