Molecule card · MolClass #29862
24840754
24840754: 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
- 24840754Antifungal Pump Inhibitors · compound_name857601Mitochondrial Fusion · compound_name
- MolClass ID
- 29862
- InChIKey
- AYLKPVLLBBYROR-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc6c(C1)sc4c6(C(=O)N(c2ccccc2)c3nnc(n34)SCc5ccccc5)
- Standard InChI
- InChI=1S/C24H21N5OS2/c1-27-13-12-18-19(14-27)32-22-20(18)21(30)28(17-10-6-3-7-11-17)23-25-26-24(29(22)23)31-15-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3
- Stored Murcko scaffold
- n1nc2N([CH]c3c(sc4c3CCNC4)-n2c1SCc5ccccc5)c6ccccc6
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.
- 863042#41303
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.59 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.913
- 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 · 24840754
Mitochondrial Fusion
Dataset #19 · 857601