Molecule card · MolClass #33420
24824991
24824991: 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
- 24824991Antifungal Pump Inhibitors · compound_name24824991Mitochondrial Fusion · compound_name
- MolClass ID
- 33420
- InChIKey
- IHRYYBPNZOECIM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C=3CC(c2ccco2)N(N=3)C(=O)CSC4=NN=C(C)C(=O)N4(N)
- Standard InChI
- InChI=1S/C20H20N6O4S/c1-12-19(28)25(21)20(23-22-12)31-11-18(27)26-16(17-4-3-9-30-17)10-15(24-26)13-5-7-14(29-2)8-6-13/h3-9,16H,10-11,21H2,1-2H3
- Stored Murcko scaffold
- n1nc(ncc1)SC[CH]N2N=C(c3ccccc3)CC2c4occc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.969
- 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 · 24824991
Mitochondrial Fusion
Dataset #19 · 24824991