Molecule card · MolClass #28988
24805709
24805709: 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
- 24805709Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28988
- InChIKey
- LLVIDYFOIYACAK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(NC1CCCCC1)n3c4ccccc4(nc3(n2))
- Standard InChI
- InChI=1S/C17H20N4/c1-12-11-16(19-13-7-3-2-4-8-13)21-15-10-6-5-9-14(15)20-17(21)18-12/h5-6,9-11,13,19H,2-4,7-8H2,1H3
- Stored Murcko scaffold
- n1ccc(NC2CCCCC2)n3c1nc4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.764
- 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 · 24805709