Molecule card · MolClass #50034

22407677

22407677: 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: 22407677Mitochondrial Fusion · compound_name
MolClass ID: 50034
InChIKey: MFDISVMGGKXHMR-UHFFFAOYSA-N
Canonical SMILES: Cc2c(C)sc(NC(=O)c1ccccc1)c2C(c3ccc(cc3)Cl)N4CCN(CCO)CC4
Standard InChI: InChI=1S/C26H30ClN3O2S/c1-18-19(2)33-26(28-25(32)21-6-4-3-5-7-21)23(18)24(20-8-10-22(27)11-9-20)30-14-12-29(13-15-30)16-17-31/h3-11,24,31H,12-17H2,1-2H3,(H,28,32)
Stored Murcko scaffold: s1ccc(c1N[CH]c2ccccc2)C(c3ccccc3)N4CCNCC4

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.

17514882#50364
17514926#50373

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.055 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.291; 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 · 22407677