Structure of molecule 45837

Molecule card · MolClass #45837

17514180

17514180: 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
17514180Mitochondrial Fusion · compound_name
MolClass ID
45837
InChIKey
JEKLGJJCPAPKHO-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)Cc2nc3C7=C(N=Cn3(n2))Oc5ccc4ccccc4c5C7(c6ccc(OC)c(c6)OC)
Standard InChI
InChI=1S/C32H26N4O4/c1-37-22-12-8-19(9-13-22)16-27-34-31-30-28(21-11-14-24(38-2)26(17-21)39-3)29-23-7-5-4-6-20(23)10-15-25(29)40-32(30)33-18-36(31)35-27/h4-15,17-18,28H,16H2,1-3H3
Stored Murcko scaffold
n1cn2nc(nc2c3c1Oc4ccc5ccccc5c4C3c6ccccc6)Cc7ccccc7

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
80 Ų
CDK 2.12 · 2026-08-19
Molecular weight
530.574 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.113
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 · 17514180