Molecule card · MolClass #28809
7976821
7976821: 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
- 7976821Antifungal Pump Inhibitors · compound_name7976821Mitochondrial Fusion · compound_name
- MolClass ID
- 28809
- InChIKey
- SISQFEZLNOSCNG-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CCC1(=O))C2CC(C)(C)NC(C)(C)C2
- Standard InChI
- InChI=1S/C15H28N2O/c1-11-10-17(7-6-13(11)18)12-8-14(2,3)16-15(4,5)9-12/h11-12,16H,6-10H2,1-5H3
- Stored Murcko scaffold
- [CH]1CCN(CC1)C2CCNCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.692
- 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 · 7976821
Mitochondrial Fusion
Dataset #19 · 7976821