Structure of molecule 48489

Molecule card · MolClass #48489

17505871

17505871: 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
17505871Mitochondrial Fusion · compound_name
MolClass ID
48489
InChIKey
OOJHZIAXJAOQHS-FCDQGJHFSA-N
Canonical SMILES
COc1cc(cc(c1)OC)N=C2C(=O)N4c3c(cccc23)C(C)=CC4(C)(C)
Standard InChI
InChI=1S/C22H22N2O3/c1-13-12-22(2,3)24-20-17(13)7-6-8-18(20)19(21(24)25)23-14-9-15(26-4)11-16(10-14)27-5/h6-12H,1-5H3/b23-19+
Stored Murcko scaffold
N(c1ccccc1)=C2[CH]N3c4c(cccc24)C=CC3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
51.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.533
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 · 17505871