Molecule card · MolClass #42968

4244874

4244874: 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: 4244874Mitochondrial Fusion · compound_name
MolClass ID: 42968
InChIKey: MSZYVBDUAHETNH-UHFFFAOYSA-N
Canonical SMILES: CC1CCCN(C1)C(c2cccc(F)c2)c4c(O)n3nc(C)nc3s4
Standard InChI: InChI=1S/C18H21FN4OS/c1-11-5-4-8-22(10-11)15(13-6-3-7-14(19)9-13)16-17(24)23-18(25-16)20-12(2)21-23/h3,6-7,9,11,15,24H,4-5,8,10H2,1-2H3
Stored Murcko scaffold: n1cnn2cc(sc12)C(c3ccccc3)N4CCCCC4

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.

2069216#14952
4244977#39701
7970854#45176
7971737#45375
7971622#47176
7971469#48713

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.372; 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 · 4244874