Molecule card · MolClass #29769
7968613
7968613: 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
- 7968613Antifungal Pump Inhibitors · compound_name7968613Mitochondrial Fusion · compound_name
- MolClass ID
- 29769
- InChIKey
- BGIIKRSHTNKLKL-HKOYGPOVSA-N
- Canonical SMILES
- Cc1ccnc(c1)NC(=O)C2CCC(CC2)CN=C3C(=O)C(O)=C3N4CCCC4
- Standard InChI
- InChI=1S/C22H28N4O3/c1-14-8-9-23-17(12-14)25-22(29)16-6-4-15(5-7-16)13-24-18-19(21(28)20(18)27)26-10-2-3-11-26/h8-9,12,15-16,28H,2-7,10-11,13H2,1H3,(H,23,25,29)/b24-18+
- Stored Murcko scaffold
- n1ccccc1N[CH]C2CCC(CN=C3[CH]C=C3N4CCCC4)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.349
- 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 · 7968613
Mitochondrial Fusion
Dataset #19 · 7968613