Molecule card · MolClass #34047
26669388
26669388: 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
- 26669388Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34047
- InChIKey
- UUJZAPVGHSXVSM-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(C)C(COC(=O)CN1CCCCC1)C(C)C2
- Standard InChI
- InChI=1S/C17H29NO2/c1-13-9-14(2)16(15(3)10-13)12-20-17(19)11-18-7-5-4-6-8-18/h9,14-16H,4-8,10-12H2,1-3H3
- Stored Murcko scaffold
- O([CH]CN1CCCCC1)CC2CC=CCC2
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
- 3
- 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
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.633
- 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 · 26669388