Molecule card · MolClass #34679
24799612
24799612: 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
- 24799612Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34679
- InChIKey
- YVZUZNAARFZBLK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C(c2ccccc2)c5noc(CN3CCC(CC3)c4ccncc4)n5
- Standard InChI
- InChI=1S/C26H26N4O/c1-3-7-22(8-4-1)25(23-9-5-2-6-10-23)26-28-24(31-29-26)19-30-17-13-21(14-18-30)20-11-15-27-16-12-20/h1-12,15-16,21,25H,13-14,17-19H2
- Stored Murcko scaffold
- n1ccc(cc1)C2CCN(Cc3nc(no3)C(c4ccccc4)c5ccccc5)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.386
- 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 · 24799612