Molecule card · MolClass #30161
4241090
4241090: 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
- 4241090Antifungal Pump Inhibitors · compound_name4241090Mitochondrial Fusion · compound_name
- MolClass ID
- 30161
- InChIKey
- IFCRAGSCPANQEC-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nccn3(CCCN2C(=O)OC1(CCCCC1)C2(C)(O))
- Standard InChI
- InChI=1S/C16H25N3O3/c1-13-17-9-12-18(13)10-6-11-19-14(20)22-16(15(19,2)21)7-4-3-5-8-16/h9,12,21H,3-8,10-11H2,1-2H3
- Stored Murcko scaffold
- n1ccn(c1)CCCN2[CH]OC3(C2)CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.167
- 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 · 4241090
Mitochondrial Fusion
Dataset #19 · 4241090