Molecule card · MolClass #32397
24785158
24785158: 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
- 24785158Antifungal Pump Inhibitors · compound_name24785158Mitochondrial Fusion · compound_name
- MolClass ID
- 32397
- InChIKey
- PKZLYTVWXWLJMD-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc1nc4nonc4(nc1N(C)Cc3cccc2cnccc23)
- Standard InChI
- InChI=1S/C18H19N7O2/c1-25(11-13-5-3-4-12-10-19-7-6-14(12)13)18-17(20-8-9-26-2)21-15-16(22-18)24-27-23-15/h3-7,10H,8-9,11H2,1-2H3,(H,20,21,23)
- Stored Murcko scaffold
- n1ccc2c(c1)cccc2CNc3nc4nonc4nc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.191
- 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 · 24785158
Mitochondrial Fusion
Dataset #19 · 24785158