Molecule card · MolClass #30324
24799820
24799820: 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
- 24799820Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30324
- InChIKey
- IPRDWGAGGQDKRS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c4nc1ccccn1c4(CNCCCn3ncc2ccccc23))N5CCOCC5
- Standard InChI
- InChI=1S/C23H26N6O2/c30-23(27-12-14-31-15-13-27)22-20(28-10-4-3-8-21(28)26-22)17-24-9-5-11-29-19-7-2-1-6-18(19)16-25-29/h1-4,6-8,10,16,24H,5,9,11-15,17H2
- Stored Murcko scaffold
- n1cc2ccccc2n1CCCNCc3c(nc4ccccn43)[CH]N5CCOCC5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.782
- 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 · 24799820