Molecule card · MolClass #27456
7966859
7966859: 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
- 7966859Antifungal Pump Inhibitors · compound_name7966859Mitochondrial Fusion · compound_name
- MolClass ID
- 27456
- InChIKey
- GYBHSJDARJTSAO-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC4(CC(C)(C)N1)(OC(=O)N3CCc2ccccc2C34(C)))
- Standard InChI
- InChI=1S/C20H28N2O2/c1-17(2)12-20(13-18(3,4)21-17)19(5)15-9-7-6-8-14(15)10-11-22(19)16(23)24-20/h6-9,21H,10-13H2,1-5H3
- Stored Murcko scaffold
- O1[CH]N2CCc3ccccc3C2C14CCNCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.487
- 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 · 7966859
Mitochondrial Fusion
Dataset #19 · 7966859