Molecule card · MolClass #44818

7965894

7965894: 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: 7965894Mitochondrial Fusion · compound_name
MolClass ID: 44818
InChIKey: SHOZPGXGSUJDIG-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C2C=3C(=O)c4cc(C)c(C)cc4(OC=3(C(=O)N2(CCCN(C)C)))
Standard InChI: InChI=1S/C25H28N2O4/c1-15-12-19-20(13-16(15)2)31-24-21(23(19)28)22(17-8-6-9-18(14-17)30-5)27(25(24)29)11-7-10-26(3)4/h6,8-9,12-14,22H,7,10-11H2,1-5H3
Stored Murcko scaffold: [N]1[CH]C=2Oc3ccccc3[CH]C2C1c4ccccc4

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.

665710#10824
864761#39390
864854#43451
864301#44035
864194#46841
7968467#46935
862463#48305

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 59.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.457; 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 · 7965894