Molecule card · MolClass #38777

4241646

4241646: 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: 4241646Mitochondrial Fusion · compound_name
MolClass ID: 38777
InChIKey: IEVXCZBUXQZCHV-UHFFFAOYSA-N
Canonical SMILES: CC1CN(CC(C)O1)C(c2cccc(F)c2)c4c(O)n3nc(C)nc3s4
Standard InChI: InChI=1S/C18H21FN4O2S/c1-10-8-22(9-11(2)25-10)15(13-5-4-6-14(19)7-13)16-17(24)23-18(26-16)20-12(3)21-23/h4-7,10-11,15,24H,8-9H2,1-3H3
Stored Murcko scaffold: n1cnn2cc(sc12)C(c3ccccc3)N4CCOCC4

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.

4242419#29660
4246358#39085
4245925#40041
7969534#43209
4242364#43632
4244222#45543
4248018#47011
4243120#47148

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 91.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.731; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4241646