Structure of molecule 46171

Molecule card · MolClass #46171

17407379

17407379: 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
17407379Mitochondrial Fusion · compound_name
MolClass ID
46171
InChIKey
MRBINCMUBDCBPR-UHFFFAOYSA-N
Canonical SMILES
Cc5ccc(CNC(=O)C24(CN(Cc1ccccc1)CC4(C(=NO2)c3ccc(cc3)[N+](=O)[O-])))o5
Standard InChI
InChI=1S/C25H24N4O5/c1-17-7-12-21(33-17)13-26-24(30)25-16-28(14-18-5-3-2-4-6-18)15-22(25)23(27-34-25)19-8-10-20(11-9-19)29(31)32/h2-12,22H,13-16H2,1H3,(H,26,30)
Stored Murcko scaffold
N=1OC2([CH]NCc3occc3)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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
110.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
460.483 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.077
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.

  • Mitochondrial Fusion

    Dataset #19 · 17407379