Molecule card · MolClass #32195
14727048
14727048: 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
- 14727048Antifungal Pump Inhibitors · compound_name14727048Mitochondrial Fusion · compound_name
- MolClass ID
- 32195
- InChIKey
- AJZPQEJUQVWTMK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=C(C(=O)OC)SC1=C(c2cc(C)cc(C)c2(NC1(C)(C)))C34(SC(C(=O)OC)=C(C(=O)OC)S4)
- Standard InChI
- InChI=1S/C26H27NO8S3/c1-11-9-12(2)16-13(10-11)14-20(25(3,4)27-16)36-17(22(29)33-6)15(21(28)32-5)26(14)37-18(23(30)34-7)19(38-26)24(31)35-8/h9-10,27H,1-8H3
- Stored Murcko scaffold
- S1C=CC2(SC=CS2)C3=C1CNc4ccccc43
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 193.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 577.694 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.311
- 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 · 14727048
Mitochondrial Fusion
Dataset #19 · 14727048