Molecule card · MolClass #34054
7973823
7973823: 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
- 7973823Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34054
- InChIKey
- KFUPTLMZTKSXIG-UKTHLTGXSA-N
- Canonical SMILES
- ON=C2CCCc3oc1CCCCc1c23
- Standard InChI
- InChI=1S/C12H15NO2/c14-13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)15-11/h14H,1-7H2/b13-9+
- Stored Murcko scaffold
- o1c2c([CH]CCC2)c3c1CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.174
- 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 · 7973823