Structure of molecule 43413

Molecule card · MolClass #43413

17505015

17505015: 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
17505015Mitochondrial Fusion · compound_name
MolClass ID
43413
InChIKey
MUPBTELOTRVYLW-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C5c3c(ccc2ccccc23)OC=4N=Cn6nc(nc6(C=45))c7ccco7
Standard InChI
InChI=1S/C27H18N4O3/c1-32-18-11-8-17(9-12-18)22-23-19-6-3-2-5-16(19)10-13-20(23)34-27-24(22)26-29-25(21-7-4-14-33-21)30-31(26)15-28-27/h2-15,22H,1H3
Stored Murcko scaffold
n1cn2nc(nc2c3c1Oc4ccc5ccccc5c4C3c6ccccc6)-c7occc7

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
74.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
446.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.436
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 · 17505015