Molecule card · MolClass #31386
856049
856049: 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
- 856049Antifungal Pump Inhibitors · compound_name856049Mitochondrial Fusion · compound_name
- MolClass ID
- 31386
- InChIKey
- QQAKBMDGCDSRBM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(C)c(NC1=CC(=O)CC(C)(C)C1)c2(C#N)
- Standard InChI
- InChI=1S/C17H20N2O/c1-11-5-6-12(2)16(15(11)10-18)19-13-7-14(20)9-17(3,4)8-13/h5-7,19H,8-9H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2=C[CH]CCC2
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.299
- 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 · 856049
Mitochondrial Fusion
Dataset #19 · 856049