Molecule card · MolClass #32887
24800258
24800258: 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
- 24800258Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32887
- InChIKey
- VRMSZIGXIQEEBX-UHFFFAOYSA-N
- Canonical SMILES
- CCn4ccnc4(CNCc2cn(nc2(c1ccccc1))c3cc(C)ccc3(C))
- Standard InChI
- InChI=1S/C24H27N5/c1-4-28-13-12-26-23(28)16-25-15-21-17-29(22-14-18(2)10-11-19(22)3)27-24(21)20-8-6-5-7-9-20/h5-14,17,25H,4,15-16H2,1-3H3
- Stored Murcko scaffold
- n1cc[nH]c1CNCc2cn(nc2-c3ccccc3)-c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.538
- 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 · 24800258