Molecule card · MolClass #32651
24799449
24799449: 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
- 24799449Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32651
- InChIKey
- PYLBTEZCLMSYIK-UHFFFAOYSA-N
- Canonical SMILES
- OCC1(CCN(CC1)Cc2cnc(nc2)c4cccc3ccccc34)Cc5ccccc5
- Standard InChI
- InChI=1S/C28H29N3O/c32-21-28(17-22-7-2-1-3-8-22)13-15-31(16-14-28)20-23-18-29-27(30-19-23)26-12-6-10-24-9-4-5-11-25(24)26/h1-12,18-19,32H,13-17,20-21H2
- Stored Murcko scaffold
- n1cc(cnc1-c2cccc3ccccc32)CN4CCC(Cc5ccccc5)CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.644
- 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 · 24799449