Molecule card · MolClass #29632
14735036
14735036: 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
- 14735036Antifungal Pump Inhibitors · compound_name14735036Mitochondrial Fusion · compound_name
- MolClass ID
- 29632
- InChIKey
- HXOQDQKAGGOWHC-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(Cc1ccccc1C=2N=C(OC(=O)C=23)c4ccccc4)
- Standard InChI
- InChI=1S/C20H17NO2/c1-20(2)12-14-10-6-7-11-15(14)17-16(20)19(22)23-18(21-17)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
- Stored Murcko scaffold
- N1=C(O[CH]C2=C1c3ccccc3CC2)c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.762
- 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 · 14735036
Mitochondrial Fusion
Dataset #19 · 14735036