Molecule card · MolClass #32737
4251114
4251114: 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
- 4251114Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32737
- InChIKey
- RJQSGWMTLGPQKK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2nc(nc(n2)n3ccnc3)N4CCCCCC4
- Standard InChI
- InChI=1S/C18H20N6/c1-2-7-12-23(11-6-1)17-20-16(15-8-4-3-5-9-15)21-18(22-17)24-13-10-19-14-24/h3-5,8-10,13-14H,1-2,6-7,11-12H2
- Stored Murcko scaffold
- n1ccn(c1)-c2nc(nc(n2)N3CCCCCC3)-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.
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.745
- 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 · 4251114