Molecule card · MolClass #35431
4245565
4245565: 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
- 4245565Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35431
- InChIKey
- BOJMLDXPVUJIPT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C(=O)CC(c1ccco1)Sc2ccccc23)Nc4ccc5OCCOc5(c4)
- Standard InChI
- InChI=1S/C23H20N2O5S/c26-22(24-15-7-8-17-19(12-15)30-11-10-29-17)14-25-16-4-1-2-6-20(16)31-21(13-23(25)27)18-5-3-9-28-18/h1-9,12,21H,10-11,13-14H2,(H,24,26)
- Stored Murcko scaffold
- o1cccc1C2Sc3ccccc3N([CH]C2)C[CH]Nc4ccc5OCCOc5c4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.882
- 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 · 4245565