Molecule card · MolClass #28175
49716333
49716333: 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
- 49716333Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28175
- InChIKey
- OKBGUDXIVQULKP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)[n+]7nc(Nc3cccc2ccccc23)sc7(c5c6ccccc6(cc4ccccc45))
- Standard InChI
- InChI=1S/C32H22N3S/c1-2-15-25(16-3-1)35-31(30-27-18-8-5-12-23(27)21-24-13-6-9-19-28(24)30)36-32(34-35)33-29-20-10-14-22-11-4-7-17-26(22)29/h1-21H,(H,33,34)/q+1
- Stored Murcko scaffold
- n1c(sc(-c2c3ccccc3cc4ccccc42)[n+]1-c5ccccc5)Nc6cccc7ccccc76
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
- 2
- 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
- 57.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.604 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.529
- 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 · 49716333