Structure of molecule 46998

Molecule card · MolClass #46998

17407420

17407420: 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
17407420Mitochondrial Fusion · compound_name
MolClass ID
46998
InChIKey
JNTGSIIBFRFFDE-UHFFFAOYSA-N
Canonical SMILES
COc5ccc(CCNC(=O)C24(CN(Cc1ccccc1)CC4(C(=NO2)c3cccc(c3)[N+](=O)[O-])))cc5
Standard InChI
InChI=1S/C28H28N4O5/c1-36-24-12-10-20(11-13-24)14-15-29-27(33)28-19-31(17-21-6-3-2-4-7-21)18-25(28)26(30-37-28)22-8-5-9-23(16-22)32(34)35/h2-13,16,25H,14-15,17-19H2,1H3,(H,29,33)
Stored Murcko scaffold
N=1OC2([CH]NCCc3ccccc3)CN(Cc4ccccc4)CC2C1c5ccccc5

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
106.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
500.547 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.217
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 · 17407420