Molecule card · MolClass #31406
24841456
24841456: 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
- 24841456Antifungal Pump Inhibitors · compound_name24841456Mitochondrial Fusion · compound_name
- MolClass ID
- 31406
- InChIKey
- RYJWSNUDETVRFF-FARCUNLSSA-N
- Canonical SMILES
- CC(O)C=CC2OC(=O)CC2(Nc1ccc(C=O)cc1)
- Standard InChI
- InChI=1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3/b7-2+
- Stored Murcko scaffold
- O1[CH]CC(Nc2ccccc2)C1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.572
- 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 · 24841456
Mitochondrial Fusion
Dataset #19 · 24841456