Structure of molecule 35176

Molecule card · MolClass #35176

17408241

17408241: 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
17408241Antifungal Pump Inhibitors · compound_name
17408241Mitochondrial Fusion · compound_name
MolClass ID
35176
InChIKey
WNDBSXDDIYRNJG-UHFFFAOYSA-N
Canonical SMILES
CCN4c1ccccc1SC4(=Cc3ccc2cccc(C)c2[n+]3(CC))
Standard InChI
InChI=1S/C22H23N2S/c1-4-23-18(14-13-17-10-8-9-16(3)22(17)23)15-21-24(5-2)19-11-6-7-12-20(19)25-21/h6-15H,4-5H2,1-3H3/q+1
Stored Murcko scaffold
S1C(=Cc2ccc3ccccc3[nH+]2)Nc4ccccc14

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
32.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.498 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.419
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 · 17408241

  • Mitochondrial Fusion

    Dataset #19 · 17408241