Molecule card · MolClass #26982
14730518
14730518: 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
- 14730518Antifungal Pump Inhibitors · compound_name14730518Mitochondrial Fusion · compound_name
- MolClass ID
- 26982
- InChIKey
- YGRBMKXOAUNPHR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2C(C)CC(C)(C)N3C(=O)C4(c(c1)c23)(N(C(=O)CS4)c5ccc(F)cc5)
- Standard InChI
- InChI=1S/C23H23FN2O2S/c1-13-9-17-14(2)11-22(3,4)26-20(17)18(10-13)23(21(26)28)25(19(27)12-29-23)16-7-5-15(24)6-8-16/h5-10,14H,11-12H2,1-4H3
- Stored Murcko scaffold
- S1C[CH]N(c2ccccc2)C13[CH]N4c5c(cccc53)CCC4
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.
- 14743348#31820
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4
- 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 · 14730518
Mitochondrial Fusion
Dataset #19 · 14730518