Molecule card · MolClass #26970
85200966
85200966: 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
- 85200966Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26970
- InChIKey
- NCSDOODNSOGPPX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCC2CCCCN2(C=C1)
- Standard InChI
- InChI=1S/C10H15NO/c12-10-5-4-9-3-1-2-7-11(9)8-6-10/h6,8-9H,1-5,7H2
- Stored Murcko scaffold
- C1=CN2CCCCC2CC[CH]1
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
- 2
- 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
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 165.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.751
- 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 · 85200966