Molecule card · MolClass #27038
49648381
49648381: 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
- 49648381Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27038
- InChIKey
- DOUSUFJZMPSFKS-AXISIGTESA-N
- Canonical SMILES
- O=C6NC(Cc1ccccc1)C(=O)N5C6(CC4c2ccccc2N(OOSc3ccccc3)C45)
- Standard InChI
- InChI=1S/C26H23N3O4S/c30-24-23-16-20-19-13-7-8-14-22(19)29(32-33-34-18-11-5-2-6-12-18)25(20)28(23)26(31)21(27-24)15-17-9-3-1-4-10-17/h1-14,20-21,23,25H,15-16H2,(H,27,30)/t20-,21-,23+,25+/m1/s1
- Stored Murcko scaffold
- O(ON1c2ccccc2C3CC4[CH]NC([CH]N4C13)Cc5ccccc5)Sc6ccccc6
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.546 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.65
- 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 · 49648381