Molecule card · MolClass #44965

17505611

17505611: 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: 17505611Mitochondrial Fusion · compound_name
MolClass ID: 44965
InChIKey: QOBLGNJPECBIEP-VIAAJXJMSA-N
Canonical SMILES: Oc4ccccc4(C=NNC(=O)C(O)=CC3=NC1(CCCC1)Cc2ccccc23)
Standard InChI: InChI=1S/C23H23N3O3/c27-20-10-4-2-8-17(20)15-24-26-22(29)21(28)13-19-18-9-3-1-7-16(18)14-23(25-19)11-5-6-12-23/h1-4,7-10,13,15,27-28H,5-6,11-12,14H2,(H,26,29)/b21-13+,24-15+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C=CC2=NC3(Cc4ccccc24)CCCC3

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.

17514076#46470
17513172#47666

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.459; 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 · 17505611