Molecule card · MolClass #26735
14737456
14737456: 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
- 14737456Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26735
- InChIKey
- VHNHOBKTWVIXIL-UHFFFAOYSA-O
- Canonical SMILES
- C[N+](C)CCOC(=O)C1(CCOCC1)c2ccccc2
- Standard InChI
- InChI=1S/C16H23NO3/c1-17(2)10-13-20-15(18)16(8-11-19-12-9-16)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/p+1
- Stored Murcko scaffold
- O1CCC(c2ccccc2)CC1
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.858
- 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 · 14737456