Molecule card · MolClass #44813

7976373

7976373: 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: 7976373Mitochondrial Fusion · compound_name
MolClass ID: 44813
InChIKey: ZNUYOWWKFPGCCF-UHFFFAOYSA-N
Canonical SMILES: CN5C(=O)C=C(NC(=O)CSc1nnc(n1(C))C34(CC2CC(CC(C2)C3)C4))N(C)C5(=O)
Standard InChI: InChI=1S/C21H28N6O3S/c1-25-15(7-17(29)26(2)20(25)30)22-16(28)11-31-19-24-23-18(27(19)3)21-8-12-4-13(9-21)6-14(5-12)10-21/h7,12-14H,4-6,8-11H2,1-3H3,(H,22,28)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2ncncc2)C34CC5CC(CC(C5)C3)C4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.651; 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 · 7976373