Molecule card · MolClass #34830
22411715
22411715: 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
- 22411715Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34830
- InChIKey
- IJTFXBUILKEXEQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Nc3c(nc2ncccn23)c4ccc(cc4)N5CCOCC5
- Standard InChI
- InChI=1S/C23H23N5O/c1-17-3-7-19(8-4-17)25-22-21(26-23-24-11-2-12-28(22)23)18-5-9-20(10-6-18)27-13-15-29-16-14-27/h2-12,25H,13-16H2,1H3
- Stored Murcko scaffold
- n1cccn2c1nc(-c3ccc(cc3)N4CCOCC4)c2Nc5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.866
- 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 · 22411715