Molecule card · MolClass #26377
49714007
49714007: 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
- 49714007Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26377
- InChIKey
- VKNOQKYYOBYWMN-NWDGAFQWSA-N
- Canonical SMILES
- CC(CN=[N+]=[N-])CN1CCC(CCC1(=O))C(C)(C)C
- Standard InChI
- InChI=1S/C14H26N4O/c1-11(9-16-17-15)10-18-8-7-12(14(2,3)4)5-6-13(18)19/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
- Stored Murcko scaffold
- [N]1[CH]CCCCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.52
- 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 · 49714007