Molecule card · MolClass #43158

7966718

7966718: 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: 7966718Mitochondrial Fusion · compound_name
MolClass ID: 43158
InChIKey: VRKOASDRBNQPPH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N5C(=O)c3c2CC(OCc2sc3n4c5(nnc4SC))C(C)C
Standard InChI: InChI=1S/C21H22N4O2S2/c1-11(2)15-9-14-16(10-27-15)29-19-17(14)18(26)24(13-7-5-12(3)6-8-13)20-22-23-21(28-4)25(19)20/h5-8,11,15H,9-10H2,1-4H3
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCOC4

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.

1946371#15719
856632#28648
858314#39389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.977; 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 · 7966718