Molecule card · MolClass #28780
14725332
14725332: 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
- 14725332Antifungal Pump Inhibitors · compound_name14725332Mitochondrial Fusion · compound_name
- MolClass ID
- 28780
- InChIKey
- RONPYILGBDKLBI-RSFSRFMPSA-N
- Canonical SMILES
- C=CCN4C(=O)C(=C1N(CC)C(C)=C(C)S1)SC4(=C3C(=O)N(CC)C(N3(c2ccccc2))=S)
- Standard InChI
- InChI=1S/C24H26N4O2S3/c1-6-14-27-21(30)19(23-25(7-2)15(4)16(5)32-23)33-22(27)18-20(29)26(8-3)24(31)28(18)17-12-10-9-11-13-17/h6,9-13H,1,7-8,14H2,2-5H3/b22-18-,23-19-
- Stored Murcko scaffold
- [N]1[CH]C(=C2[N][CH]C(S2)=C3SC=CN3)N([CH]1)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 498.688 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.849
- 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 · 14725332
Mitochondrial Fusion
Dataset #19 · 14725332