Molecule card · MolClass #42411

17514167

17514167: 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: 17514167Mitochondrial Fusion · compound_name
MolClass ID: 42411
InChIKey: BYGHYLSAZJUETA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)Cc2nc3C6=C(N=Cn3(n2))Oc4c7ccccc7(ccc4C6(c5ccc(OC)c(c5)OC))
Standard InChI: InChI=1S/C32H26N4O4/c1-37-22-12-8-19(9-13-22)16-27-34-31-29-28(21-11-15-25(38-2)26(17-21)39-3)24-14-10-20-6-4-5-7-23(20)30(24)40-32(29)33-18-36(31)35-27/h4-15,17-18,28H,16H2,1-3H3
Stored Murcko scaffold: n1cn2nc(nc2c3c1Oc4c5ccccc5ccc4C3c6ccccc6)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.

No other molecules currently have this stored scaffold.

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 Å²; 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 · 17514167