Molecule card · MolClass #26818
3714543
3714543: 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
- 3714543Antifungal Pump Inhibitors · compound_name3714543Mitochondrial Fusion · compound_name
- MolClass ID
- 26818
- InChIKey
- KJGIYMUICIHMEL-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C2CCC4(C)(c3nc1ccccc1n3(C2(=O))))
- Standard InChI
- InChI=1S/C16H18N2O/c1-15(2)10-8-9-16(15,3)14-17-11-6-4-5-7-12(11)18(14)13(10)19/h4-7,10H,8-9H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]C4CCC(c13)C4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.902
- 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 · 3714543
Mitochondrial Fusion
Dataset #19 · 3714543