Structure of molecule 26430

Molecule card · MolClass #26430

22402466

22402466: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
22402466Antifungal Pump Inhibitors · compound_name
22402466Mitochondrial Fusion · compound_name
MolClass ID
26430
InChIKey
NROHOUZEFIIDQP-SDQBBNPISA-N
Canonical SMILES
CC2CN=C(C=C(O)c1ccc(cc1)Br)C(=O)N2
Standard InChI
InChI=1S/C13H13BrN2O2/c1-8-7-15-11(13(18)16-8)6-12(17)9-2-4-10(14)5-3-9/h2-6,8,17H,7H2,1H3,(H,16,18)/b12-6-
Stored Murcko scaffold
N1=C(C=Cc2ccccc2)[CH]NCC1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
61.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.159 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.488
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 · 22402466

  • Mitochondrial Fusion

    Dataset #19 · 22402466