Molecule card · MolClass #31528
24829314
24829314: 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
- 24829314Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31528
- InChIKey
- VFUJTCKUAPVJPD-UHFFFAOYSA-N
- Canonical SMILES
- C[n+]2c(cn1CCCCCc12)c3ccccc3
- Standard InChI
- InChI=1S/C15H19N2/c1-16-14(13-8-4-2-5-9-13)12-17-11-7-3-6-10-15(16)17/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2cn3c([nH+]2)CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 8.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.748
- 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 · 24829314