Molecule card · MolClass #31201
24819083
24819083: 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
- 24819083Antifungal Pump Inhibitors · compound_name24819083Mitochondrial Fusion · compound_name
- MolClass ID
- 31201
- InChIKey
- IHYMWNKIPGOZDC-UHFFFAOYSA-N
- Canonical SMILES
- COCCCn3c(C)nnc3(c2cnn(c1ccccc1)c2(N))
- Standard InChI
- InChI=1S/C16H20N6O/c1-12-19-20-16(21(12)9-6-10-23-2)14-11-18-22(15(14)17)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,17H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1)-c2cnn(c2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.444
- 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 · 24819083
Mitochondrial Fusion
Dataset #19 · 24819083