Molecule card · MolClass #35287
14732455
14732455: 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
- 14732455Antifungal Pump Inhibitors · compound_name14732455Mitochondrial Fusion · compound_name
- MolClass ID
- 35287
- InChIKey
- XKNQROQLRABAHJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(cc1(C))C(=O)CSC3=NC(N)=C(C#N)C2(CCCCC2)C3(C(N)=O)
- Standard InChI
- InChI=1S/C23H28N4O2S/c1-13-9-15(3)16(10-14(13)2)18(28)12-30-22-19(21(26)29)23(7-5-4-6-8-23)17(11-24)20(25)27-22/h9-10,19H,4-8,12,25H2,1-3H3,(H2,26,29)
- Stored Murcko scaffold
- N=1C=CC2(CC1SC[CH]c3ccccc3)CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.561 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.836
- 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 · 14732455
Mitochondrial Fusion
Dataset #19 · 14732455