Molecule card · MolClass #29392
7975727
7975727: 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
- 7975727Antifungal Pump Inhibitors · compound_name7975727Mitochondrial Fusion · compound_name
- MolClass ID
- 29392
- InChIKey
- YTAQULCZDXWXPY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CC1=C(C)C(=O)CC2C(C)(C)CCCC12(C)
- Standard InChI
- InChI=1S/C17H26O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h14H,6-10H2,1-5H3
- Stored Murcko scaffold
- C=1[CH]CC2CCCCC2C1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.696
- 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 · 7975727
Mitochondrial Fusion
Dataset #19 · 7975727