Molecule card · MolClass #27868
860241
860241: 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
- 860241Antifungal Pump Inhibitors · compound_name860241Mitochondrial Fusion · compound_name
- MolClass ID
- 27868
- InChIKey
- AEVPAXFUKWMYSW-UHFFFAOYSA-N
- Canonical SMILES
- c1cnn(c1)c2cc(ncn2)N3CCOCC3
- Standard InChI
- InChI=1S/C11H13N5O/c1-2-14-16(3-1)11-8-10(12-9-13-11)15-4-6-17-7-5-15/h1-3,8-9H,4-7H2
- Stored Murcko scaffold
- n1cnc(cc1-n2nccc2)N3CCOCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.255
- 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 · 860241
Mitochondrial Fusion
Dataset #19 · 860241