Molecule card · MolClass #30079
49647334
49647334: 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
- 49647334Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30079
- InChIKey
- IGVGRNICLSNTAA-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)Nc1nc(N)c(c(n1)N2CCCCCC2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H24N6O2/c1-3-10(2)16-14-17-12(15)11(20(21)22)13(18-14)19-8-6-4-5-7-9-19/h10H,3-9H2,1-2H3,(H3,15,16,17,18)
- Stored Murcko scaffold
- n1cnc(cc1)N2CCCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.284
- 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 · 49647334