Molecule card · MolClass #43645

22413550

22413550: 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: 22413550Mitochondrial Fusion · compound_name
MolClass ID: 43645
InChIKey: OTXVCCVZJUWJJE-UHFFFAOYSA-N
Canonical SMILES: CC=1CC(C(=O)O)C(CC=1(C))C(=O)NNC(=O)c2csc(C)c2(C)
Standard InChI: InChI=1S/C17H22N2O4S/c1-8-5-12(13(17(22)23)6-9(8)2)15(20)18-19-16(21)14-7-24-11(4)10(14)3/h7,12-13H,5-6H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)
Stored Murcko scaffold: s1ccc(c1)[CH]NN[CH]C2CC=CCC2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.054; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22413550