Molecule card · MolClass #31868
24782181
24782181: 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
- 24782181Antifungal Pump Inhibitors · compound_name24782181Mitochondrial Fusion · compound_name
- MolClass ID
- 31868
- InChIKey
- FCEQCJUQFLVTDZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc2nnc(CCC1CCCCC1)o2)NCCn3cccn3
- Standard InChI
- InChI=1S/C18H27N5O2/c24-16(19-12-14-23-13-4-11-20-23)8-10-18-22-21-17(25-18)9-7-15-5-2-1-3-6-15/h4,11,13,15H,1-3,5-10,12,14H2,(H,19,24)
- Stored Murcko scaffold
- n1nc(oc1CC[CH]NCCn2nccc2)CCC3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.224
- 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 · 24782181
Mitochondrial Fusion
Dataset #19 · 24782181