Molecule card · MolClass #52245

3716074

3716074: 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: 3716074Mitochondrial Fusion · compound_name
MolClass ID: 52245
InChIKey: ZVKQQLQTBIEXSC-UHFFFAOYSA-N
Canonical SMILES: Cc2c(C)sc3N=C4c5ccccc5(C(NCc1ccco1)=NN4(C(=O)c23))
Standard InChI: InChI=1S/C20H16N4O2S/c1-11-12(2)27-19-16(11)20(25)24-18(22-19)15-8-4-3-7-14(15)17(23-24)21-10-13-6-5-9-26-13/h3-9H,10H2,1-2H3,(H,21,23)
Stored Murcko scaffold: N=1c2sccc2[CH]N3N=C(NCc4occc4)c5ccccc5C13

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: 5; 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: 98.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.159; 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 · 3716074