Molecule card · MolClass #48834

22400841

22400841: 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: 22400841Mitochondrial Fusion · compound_name
MolClass ID: 48834
InChIKey: JVHKPZVXOGAMKH-UHFFFAOYSA-N
Canonical SMILES: Oc1ccccc1C(=O)CC(O)C3=CC=CN(c2ccccc2)C3=S
Standard InChI: InChI=1S/C20H17NO3S/c22-17-11-5-4-9-15(17)18(23)13-19(24)16-10-6-12-21(20(16)25)14-7-2-1-3-8-14/h1-12,19,22,24H,13H2
Stored Murcko scaffold: c1ccc(cc1)[CH]CCC2=CC=CN([CH]2)c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.438; 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 · 22400841