Structure of molecule 26266

Molecule card · MolClass #26266

7965792

7965792: 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
7965792Antifungal Pump Inhibitors · compound_name
7965792Mitochondrial Fusion · compound_name
MolClass ID
26266
InChIKey
ZUYQCUKTYZEMIJ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1C2CC(=O)N3CN(C)CSC3(=C2(C#N)))Br
Standard InChI
InChI=1S/C16H16BrN3O2S/c1-19-8-20-15(21)6-11(13(7-18)16(20)23-9-19)12-5-10(17)3-4-14(12)22-2/h3-5,11H,6,8-9H2,1-2H3
Stored Murcko scaffold
S1C2=CC(c3ccccc3)C[CH]N2CNC1

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
81.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.287 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.728
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 · 7965792

  • Mitochondrial Fusion

    Dataset #19 · 7965792