Molecule card · MolClass #24504
1735-0003
1735-0003: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 1735-0003Compound aggregation · compound_name4248793Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 24504
- InChIKey
- SDUNKEQQLQDTTQ-YWEYNIOJSA-N
- Canonical SMILES
- C[N+](C)(C)CC=C1COCO1
- Standard InChI
- InChI=1S/C8H16NO2/c1-9(2,3)5-4-8-6-10-7-11-8/h4H,5-7H2,1-3H3/q+1/b8-4-
- Stored Murcko scaffold
- O1[CH]COC1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 158.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.116
- 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.
Compound aggregation
Dataset #16 · 1735-0003
Antifungal Pump Inhibitors
Dataset #18 · 4248793