Molecule card · MolClass #28643

24825640

24825640: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24825640Antifungal Pump Inhibitors · compound_name
24825640Mitochondrial Fusion · compound_name
MolClass ID: 28643
InChIKey: SIAUMCMMUBANPU-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)COC(=O)C1CSC2(CCC(=O)N12)(c3ccc(cc3)Br)
Standard InChI: InChI=1S/C18H21BrN2O4S/c1-11(2)20-15(22)9-25-17(24)14-10-26-18(8-7-16(23)21(14)18)12-3-5-13(19)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,20,22)
Stored Murcko scaffold: S1CCN2[CH]CCC12c3ccccc3

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.

24830665#35760
24834414#35953
24830759#37018
24830844#39198

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.392; 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 · 24825640
Mitochondrial Fusion
Dataset #19 · 24825640