Molecule card · MolClass #30139
24812589
24812589: 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
- 24812589Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30139
- InChIKey
- ZORUNCIGSMBZKO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn4c(c1)nc(c2ccncc2)c4(NC3CCCC3)
- Standard InChI
- InChI=1S/C18H20N4/c1-13-8-11-22-16(12-13)21-17(14-6-9-19-10-7-14)18(22)20-15-4-2-3-5-15/h6-12,15,20H,2-5H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1)-c2nc3ccccn3c2NC4CCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.419
- 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 · 24812589