Structure of molecule 29254

Molecule card · MolClass #29254

4255938

4255938: 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
4255938Antifungal Pump Inhibitors · compound_name
4255938Mitochondrial Fusion · compound_name
MolClass ID
29254
InChIKey
MUTMQEQFNNVBAB-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(=O)c2c(C1)nc(NS(C)(=O)=O)s2)
Standard InChI
InChI=1S/C10H14N2O3S2/c1-10(2)4-6-8(7(13)5-10)16-9(11-6)12-17(3,14)15/h4-5H2,1-3H3,(H,11,12)
Stored Murcko scaffold
n1csc2[CH]CCCc12

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
5
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
112.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
274.362 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.785
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 · 4255938

  • Mitochondrial Fusion

    Dataset #19 · 4255938