Structure of molecule 26296

Molecule card · MolClass #26296

24824352

24824352: 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
24824352Antifungal Pump Inhibitors · compound_name
24824352Mitochondrial Fusion · compound_name
MolClass ID
26296
InChIKey
SCVLSUXYUWLYKX-GHRIWEEISA-N
Canonical SMILES
CON=C2CSC3c4ccccc4(C(=O)N3(Cc1c2(ccs1)))
Standard InChI
InChI=1S/C16H14N2O2S2/c1-20-17-13-9-22-16-11-5-3-2-4-10(11)15(19)18(16)8-14-12(13)6-7-21-14/h2-7,16H,8-9H2,1H3/b17-13+
Stored Murcko scaffold
s1ccc2[CH]CSC3c4ccccc4[CH]N3Cc12

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
95.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.873
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 · 24824352

  • Mitochondrial Fusion

    Dataset #19 · 24824352