Molecule card · MolClass #28985
7976408
7976408: 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
- 7976408Antifungal Pump Inhibitors · compound_name7976408Mitochondrial Fusion · compound_name
- MolClass ID
- 28985
- InChIKey
- FMXVYDSBPBRKBI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc4c(c1)C(=O)C=2CCC3C=2N4(CCN3(C(C)=O))
- Standard InChI
- InChI=1S/C17H18N2O2/c1-10-3-5-14-13(9-10)17(21)12-4-6-15-16(12)19(14)8-7-18(15)11(2)20/h3,5,9,15H,4,6-8H2,1-2H3
- Stored Murcko scaffold
- [N]1CCN2c3ccccc3[CH]C4=C2C1CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.132
- 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 · 7976408
Mitochondrial Fusion
Dataset #19 · 7976408