Molecule card · MolClass #32895
7966208
7966208: 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
- 7966208Antifungal Pump Inhibitors · compound_name7966208Mitochondrial Fusion · compound_name
- MolClass ID
- 32895
- InChIKey
- COOHYBIOPWRTSS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C=3C(=O)C(=O)C=3(NCCCN(C)c2ccccc2)
- Standard InChI
- InChI=1S/C21H28N4O4/c1-3-29-21(28)25-14-12-24(13-15-25)18-17(19(26)20(18)27)22-10-7-11-23(2)16-8-5-4-6-9-16/h4-6,8-9,22H,3,7,10-15H2,1-2H3
- Stored Murcko scaffold
- [N]1CCN(C=2[CH][CH]C2NCCCNc3ccccc3)CC1
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
- 8
- 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
- 82.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.959
- 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 · 7966208
Mitochondrial Fusion
Dataset #19 · 7966208