Molecule card · MolClass #31087
26659148
26659148: 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
- 26659148Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31087
- InChIKey
- VWPBDXJKLFVDPP-UHFFFAOYSA-O
- Canonical SMILES
- CCCCCCCC(=O)OC(CN1CCCC1(=O))C[N+]2CCCCCC2
- Standard InChI
- InChI=1S/C21H38N2O3/c1-2-3-4-5-8-13-21(25)26-19(18-23-16-11-12-20(23)24)17-22-14-9-6-7-10-15-22/h19H,2-18H2,1H3/p+1
- Stored Murcko scaffold
- [CH]1N(CCC1)CCC[NH+]2CCCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.912
- 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 · 26659148