Structure of molecule 32336

Molecule card · MolClass #32336

24840419

24840419: 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
24840419Antifungal Pump Inhibitors · compound_name
24840419Mitochondrial Fusion · compound_name
MolClass ID
32336
InChIKey
ZBNSPKYDIJJKFU-UHFFFAOYSA-N
Canonical SMILES
CN(C1CCS(=O)(=O)C1)c2ncnc(N)c2[N+](=O)[O-]
Standard InChI
InChI=1S/C9H13N5O4S/c1-13(6-2-3-19(17,18)4-6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3,(H2,10,11,12)
Stored Murcko scaffold
n1cnc(cc1)NC2CSCC2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
140.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.297 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.262
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 · 24840419

  • Mitochondrial Fusion

    Dataset #19 · 24840419