Structure of molecule 26763

Molecule card · MolClass #26763

17508135

17508135: 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
17508135Antifungal Pump Inhibitors · compound_name
17508135Mitochondrial Fusion · compound_name
MolClass ID
26763
InChIKey
VOJNSMMJLMDAFT-GHXNOFRVSA-N
Canonical SMILES
Cc3c(cc(C=C2C(=O)ON=C2(c1ccccc1))s3)Br
Standard InChI
InChI=1S/C15H10BrNO2S/c1-9-13(16)8-11(20-9)7-12-14(17-19-15(12)18)10-5-3-2-4-6-10/h2-8H,1H3/b12-7-
Stored Murcko scaffold
N=1O[CH]C(=Cc2sccc2)C1c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
66.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.216 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.835
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 · 17508135

  • Mitochondrial Fusion

    Dataset #19 · 17508135