Molecule card · MolClass #27376
4263278
4263278: 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
- 4263278Antifungal Pump Inhibitors · compound_name4263278Mitochondrial Fusion · compound_name
- MolClass ID
- 27376
- InChIKey
- RHIGLLWELPSXJJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCC=2CCC(=O)N3CCc1ccccc1C=23
- Standard InChI
- InChI=1S/C16H17NO3/c18-14-7-5-12(6-8-15(19)20)16-13-4-2-1-3-11(13)9-10-17(14)16/h1-4H,5-10H2,(H,19,20)
- Stored Murcko scaffold
- c1ccc2c(c1)C3=CCC[CH]N3CC2
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
- 57.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.088
- 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 · 4263278
Mitochondrial Fusion
Dataset #19 · 4263278