Structure of molecule 25782

Molecule card · MolClass #25782

22402437

22402437: 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
22402437Antifungal Pump Inhibitors · compound_name
22402437Mitochondrial Fusion · compound_name
MolClass ID
25782
InChIKey
VZQZACSXLGCRFP-UHFFFAOYSA-N
Canonical SMILES
CC(=O)N3CC(C)c1[n+](c(C)cs1)c2ccccc23
Standard InChI
InChI=1S/C15H17N2OS/c1-10-8-16(12(3)18)13-6-4-5-7-14(13)17-11(2)9-19-15(10)17/h4-7,9-10H,8H2,1-3H3/q+1
Stored Murcko scaffold
[N]1c2ccccc2-[n+]3ccsc3CC1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
52.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
273.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.528
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 · 22402437

  • Mitochondrial Fusion

    Dataset #19 · 22402437