Molecule card · MolClass #50219

22403230

22403230: 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: 22403230Mitochondrial Fusion · compound_name
MolClass ID: 50219
InChIKey: LDCKVPAIAYTJBO-UHFFFAOYSA-N
Canonical SMILES: CNC(Nc1ccc(cc1)C34(CC2CC(CC(C2)C3)C4))=S
Standard InChI: InChI=1S/C18H24N2S/c1-19-17(21)20-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H2,19,20,21)
Stored Murcko scaffold: c1ccc(cc1)C23CC4CC(CC(C4)C2)C3

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.

1244471#13035
1537846#13040
47202232#34472
24827494#49025
24802670#49449
24780962#49808
22415508#49846

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.719; 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 · 22403230