Structure of molecule 26639

Molecule card · MolClass #26639

3714657

3714657: 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
3714657Antifungal Pump Inhibitors · compound_name
3714657Mitochondrial Fusion · compound_name
MolClass ID
26639
InChIKey
NUTIQRPHTCJYGI-UHFFFAOYSA-N
Canonical SMILES
COc1cc(cc(c1(O))Br)C2NC(=NO2)c3ccccc3
Standard InChI
InChI=1S/C15H13BrN2O3/c1-20-12-8-10(7-11(16)13(12)19)15-17-14(18-21-15)9-5-3-2-4-6-9/h2-8,15,19H,1H3,(H,17,18)
Stored Murcko scaffold
N=1OC(NC1c2ccccc2)c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
63.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
349.179 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.306
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 · 3714657

  • Mitochondrial Fusion

    Dataset #19 · 3714657