Structure of molecule 48256

Molecule card · MolClass #48256

17407425

17407425: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17407425Mitochondrial Fusion · compound_name
MolClass ID
48256
InChIKey
JMGDCZKPKPJJOJ-UHFFFAOYSA-N
Canonical SMILES
Cc5ccc(CCNC(=O)C24(CN(Cc1ccccc1)CC4(C(=NO2)c3ccc(cc3)[N+](=O)[O-])))cc5
Standard InChI
InChI=1S/C28H28N4O4/c1-20-7-9-21(10-8-20)15-16-29-27(33)28-19-31(17-22-5-3-2-4-6-22)18-25(28)26(30-36-28)23-11-13-24(14-12-23)32(34)35/h2-14,25H,15-19H2,1H3,(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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
97.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
484.547 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.739
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 · 17407425