Molecule card · MolClass #30126
24799817
24799817: 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
- 24799817Antifungal Pump Inhibitors · compound_name24799817Mitochondrial Fusion · compound_name
- MolClass ID
- 30126
- InChIKey
- LECOHOHPHJQWJI-UHFFFAOYSA-N
- Canonical SMILES
- CCCOC1CCCN(C1)Cc2nc(no2)c3cnccn3
- Standard InChI
- InChI=1S/C15H21N5O2/c1-2-8-21-12-4-3-7-20(10-12)11-14-18-15(19-22-14)13-9-16-5-6-17-13/h5-6,9,12H,2-4,7-8,10-11H2,1H3
- Stored Murcko scaffold
- n1ccnc(c1)-c2noc(n2)CN3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.631
- 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 · 24799817
Mitochondrial Fusion
Dataset #19 · 24799817