Molecule card · MolClass #25497
857796
857796: 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
- 857796Antifungal Pump Inhibitors · compound_name857796Mitochondrial Fusion · compound_name
- MolClass ID
- 25497
- InChIKey
- BXGQVZVRZFQHCI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c1C(=O)CC(C)(C)Cc1n3CCC[n+]23
- Standard InChI
- InChI=1S/C13H19N2O/c1-9-12-10(15-6-4-5-14(9)15)7-13(2,3)8-11(12)16/h4-8H2,1-3H3/q+1
- Stored Murcko scaffold
- c1c2[CH]CCCc2n3[n+]1CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.618
- 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 · 857796
Mitochondrial Fusion
Dataset #19 · 857796