Molecule card · MolClass #25954

24816160

24816160: 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: 24816160Antifungal Pump Inhibitors · compound_name
24816160Mitochondrial Fusion · compound_name
MolClass ID: 25954
InChIKey: ZCZHFLYNGJTLHG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)[N+]=4CC(O)(c2cccs2)N3CCCSC3=4
Standard InChI: InChI=1S/C18H21N2O3S2/c1-22-13-6-7-15(23-2)14(11-13)19-12-18(21,16-5-3-9-24-16)20-8-4-10-25-17(19)20/h3,5-7,9,11,21H,4,8,10,12H2,1-2H3/q+1
Stored Murcko scaffold: s1cccc1C2N3C(SCCC3)=[N+](c4ccccc4)C2

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.

24816158#35682
24816159#35754
OC1(C[N+](=C2SCCCN21)c1ccc(Br)cc1)c1sccc1#151696

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.48; 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 · 24816160
Mitochondrial Fusion
Dataset #19 · 24816160