Molecule card · MolClass #25833
22412859
22412859: 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
- 22412859Antifungal Pump Inhibitors · compound_name22412859Mitochondrial Fusion · compound_name
- MolClass ID
- 25833
- InChIKey
- KLTSQZBRJBGNKN-UHFFFAOYSA-N
- Canonical SMILES
- OC34(ONC(c1ccccn1)C4(N2CCC3(CC2)))
- Standard InChI
- InChI=1S/C13H17N3O2/c17-13-9-4-7-16(8-5-9)12(13)11(15-18-13)10-3-1-2-6-14-10/h1-3,6,9,11-12,15,17H,4-5,7-8H2
- Stored Murcko scaffold
- n1ccccc1C2NOC3C4CCN(CC4)C32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.94
- 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 · 22412859
Mitochondrial Fusion
Dataset #19 · 22412859