Molecule card · MolClass #26437
14731542
14731542: 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
- 14731542Antifungal Pump Inhibitors · compound_name14731542Mitochondrial Fusion · compound_name
- MolClass ID
- 26437
- InChIKey
- YPKVVPNXHVITTF-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)c3c(C1)oc2cc(O)c(O)cc23)
- Standard InChI
- InChI=1S/C14H14O4/c1-14(2)5-10(17)13-7-3-8(15)9(16)4-11(7)18-12(13)6-14/h3-4,15-16H,5-6H2,1-2H3
- Stored Murcko scaffold
- o1c2ccccc2c3[CH]CCCc13
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.
- 14723540#41939
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.68
- 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 · 14731542
Mitochondrial Fusion
Dataset #19 · 14731542