Molecule card · MolClass #26394
4247234
4247234: 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
- 4247234Antifungal Pump Inhibitors · compound_name4247234Mitochondrial Fusion · compound_name
- MolClass ID
- 26394
- InChIKey
- ROCPNBZZAAHRMU-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(cc(c1(O))Cl)C3CC(=O)NC=2CC(C)C(C(=O)OC)C(=O)C=23
- Standard InChI
- InChI=1S/C20H22ClNO6/c1-4-28-14-7-10(6-12(21)18(14)24)11-8-15(23)22-13-5-9(2)16(20(26)27-3)19(25)17(11)13/h6-7,9,11,16,24H,4-5,8H2,1-3H3,(H,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=3[CH]CCCC3N[CH]C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.845 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.239
- 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 · 4247234
Mitochondrial Fusion
Dataset #19 · 4247234