Molecule card · MolClass #31645
14740211
14740211: 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
- 14740211Antifungal Pump Inhibitors · compound_name14740211Mitochondrial Fusion · compound_name
- MolClass ID
- 31645
- InChIKey
- LUKODZACDZNRFN-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2nc4c(cc2(CO1))c3ncnc(c3s4)SCC(=O)NCc5ccccc5)
- Standard InChI
- InChI=1S/C23H22N4O2S2/c1-23(2)9-17-15(11-29-23)8-16-19-20(31-21(16)27-17)22(26-13-25-19)30-12-18(28)24-10-14-6-4-3-5-7-14/h3-8,13H,9-12H2,1-2H3,(H,24,28)
- Stored Murcko scaffold
- n1cnc2c(sc3nc4c(cc32)COCC4)c1SC[CH]NCc5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.579 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.736
- 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 · 14740211
Mitochondrial Fusion
Dataset #19 · 14740211