Molecule card · MolClass #27373
3717386
3717386: 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
- 3717386Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27373
- InChIKey
- IOMQKGKNFVKWCE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(=O)NCC1CCCC12
- Standard InChI
- InChI=1S/C11H17NO3/c1-2-15-11(14)9-8-5-3-4-7(8)6-12-10(9)13/h7-9H,2-6H2,1H3,(H,12,13)
- Stored Murcko scaffold
- [CH]1NCC2CCCC2C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.415
- 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 · 3717386