Molecule card · MolClass #28913
22415379
22415379: 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
- 22415379Antifungal Pump Inhibitors · compound_name22415379Mitochondrial Fusion · compound_name
- MolClass ID
- 28913
- InChIKey
- IRDJPCKOSDLCKU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N5CCCN5(C(c1ccccc1)N2c4cccc3ccccc34)
- Standard InChI
- InChI=1S/C21H19N3O/c25-21-23-15-7-14-22(23)20(17-9-2-1-3-10-17)24(21)19-13-6-11-16-8-4-5-12-18(16)19/h1-6,8-13,20H,7,14-15H2
- Stored Murcko scaffold
- c1ccc(cc1)C2N([CH]N3N2CCC3)c4cccc5ccccc54
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.887
- 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 · 22415379
Mitochondrial Fusion
Dataset #19 · 22415379