Molecule card · MolClass #25641
14725098
14725098: 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
- 14725098Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25641
- InChIKey
- XDNIMNHESODDHP-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC1(CCCC1)[N+]([O-])=Cc3ccccc23
- Standard InChI
- InChI=1S/C15H19NO/c1-12-10-15(8-4-5-9-15)16(17)11-13-6-2-3-7-14(12)13/h2-3,6-7,11-12H,4-5,8-10H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)C=[NH+]C3(CC2)CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.878
- 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 · 14725098