Molecule card · MolClass #27593
7964821
7964821: 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
- 7964821Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27593
- InChIKey
- DYUMVHRXOZOWLF-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCC(NC(=O)C2=C(C)C(=O)OC12(CCCCC1))C3(C)
- Standard InChI
- InChI=1S/C19H29NO3/c1-12-8-7-9-15(13(12)2)20-17(21)16-14(3)18(22)23-19(16)10-5-4-6-11-19/h12-13,15H,4-11H2,1-3H3,(H,20,21)
- Stored Murcko scaffold
- O1[CH]C=C([CH]NC2CCCCC2)C13CCCCC3
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.
- 7967407#42719
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
- 319.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.733
- 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 · 7964821