Molecule card · MolClass #31655

24803926

24803926: 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: 24803926Antifungal Pump Inhibitors · compound_name
24803926Mitochondrial Fusion · compound_name
MolClass ID: 31655
InChIKey: XWBJOIPCYVSAQD-UHFFFAOYSA-N
Canonical SMILES: CCn3c1cc(c(cc1[n+](CCCS(=O)(=O)[O-])c3(C=CN(C(C)=O)c2ccccc2))Cl)Cl
Standard InChI: InChI=1S/C22H23Cl2N3O4S/c1-3-25-20-14-18(23)19(24)15-21(20)27(11-7-13-32(29,30)31)22(25)10-12-26(16(2)28)17-8-5-4-6-9-17/h4-6,8-10,12,14-15H,3,7,11,13H2,1-2H3
Stored Murcko scaffold: [N](C=Cc1[nH]c2ccccc2[nH+]1)c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.051; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24803926
Mitochondrial Fusion
Dataset #19 · 24803926