Structure of molecule 25678

Molecule card · MolClass #25678

865882

865882: 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
865882Antifungal Pump Inhibitors · compound_name
865882Mitochondrial Fusion · compound_name
MolClass ID
25678
InChIKey
APMJQTKCTQKPFR-SXFWLWNESA-N
Canonical SMILES
CC(C)N=C1SCC(C)(C=NO)S1
Standard InChI
InChI=1S/C8H14N2OS2/c1-6(2)10-7-12-5-8(3,13-7)4-9-11/h4,6,11H,5H2,1-3H3/b9-4+,10-7+
Stored Murcko scaffold
S1[CH]SCC1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
95.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
218.342 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.944
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 · 865882

  • Mitochondrial Fusion

    Dataset #19 · 865882