Molecule card · MolClass #52564

24825024

24825024: 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: 24825024Mitochondrial Fusion · compound_name
MolClass ID: 52564
InChIKey: FWKVMPPPEFOQLK-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccccc1N2CCN(CC2)C(Nc3ccc(cc3)SC(F)F)=S
Standard InChI: InChI=1S/C20H23F2N3OS2/c1-2-26-18-6-4-3-5-17(18)24-11-13-25(14-12-24)20(27)23-15-7-9-16(10-8-15)28-19(21)22/h3-10,19H,2,11-14H2,1H3,(H,23,27)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N2CCN(c3ccccc3)CC2

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.

17506774#35067
14736621#51568
Fc1ccc(cc1)N1CCN(CC1)C(=O)Nc1cccc(Cl)c1#152527
COc1ccccc1N1CCN(CC1)C(=O)Nc1cc(Cl)cc(Cl)c1#154914
COc1cc(NC(=S)N2CCN(CC2)c2ccccc2OC)c(OC)cc1Cl#154915

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.871; 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 · 24825024