Molecule card · MolClass #33428
856328
856328: 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
- 856328Antifungal Pump Inhibitors · compound_name856328Mitochondrial Fusion · compound_name
- MolClass ID
- 33428
- InChIKey
- IBBXRTAGWSQYKU-UHFFFAOYSA-N
- Canonical SMILES
- CCC2(CC)(C(=O)N=C1c3ccccc3(C(=O)N12))
- Standard InChI
- InChI=1S/C14H14N2O2/c1-3-14(4-2)13(18)15-11-9-7-5-6-8-10(9)12(17)16(11)14/h5-8H,3-4H2,1-2H3
- Stored Murcko scaffold
- N=1[CH]Cn2cc3ccccc3c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.266
- 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 · 856328
Mitochondrial Fusion
Dataset #19 · 856328