Molecule card · MolClass #50712

17504311

17504311: 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: 17504311Mitochondrial Fusion · compound_name
MolClass ID: 50712
InChIKey: SIGMGVJSEXFFQU-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(O))c5nc3ccc2ccccc2c3c4CCCc45
Standard InChI: InChI=1S/C24H21NO3/c1-27-20-12-15(13-21(28-2)24(20)26)23-18-9-5-8-17(18)22-16-7-4-3-6-14(16)10-11-19(22)25-23/h3-4,6-7,10-13,26H,5,8-9H2,1-2H3
Stored Murcko scaffold: n1c2ccc3ccccc3c2c4c(c1-c5ccccc5)CCC4

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.

1380597#13008
17503964#50707

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.258; 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 · 17504311