Structure of molecule 25933

Molecule card · MolClass #25933

22407004

22407004: 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
22407004Antifungal Pump Inhibitors · compound_name
22407004Mitochondrial Fusion · compound_name
MolClass ID
25933
InChIKey
RIKJWJIWXCUKQV-UHFFFAOYSA-O
Canonical SMILES
Nc1[n+]c(cs1)c2ccc(cc2)[N+](=O)[O-]
Standard InChI
InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/p+1
Stored Murcko scaffold
s1c[nH+]c(c1)-c2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
111.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
222.245 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.753
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 · 22407004

  • Mitochondrial Fusion

    Dataset #19 · 22407004