Structure of molecule 41582

Molecule card · MolClass #41582

24788809

24788809: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24788809Mitochondrial Fusion · compound_name
MolClass ID
41582
InChIKey
NTYHUMKKCXMJIV-UHFFFAOYSA-N
Canonical SMILES
O=C2CC(NNC(=O)c1cccnc1)C(=O)N2c3ccc(cc3)Br
Standard InChI
InChI=1S/C16H13BrN4O3/c17-11-3-5-12(6-4-11)21-14(22)8-13(16(21)24)19-20-15(23)10-2-1-7-18-9-10/h1-7,9,13,19H,8H2,(H,20,23)
Stored Murcko scaffold
n1cccc(c1)[CH]NNC2[CH]N([CH]C2)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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
91.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.204 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.68
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24788809