Molecule card · MolClass #48177

4246021

4246021: 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: 4246021Mitochondrial Fusion · compound_name
MolClass ID: 48177
InChIKey: LGQWGYQIGWJXSZ-UHFFFAOYSA-N
Canonical SMILES: CCN1CCN(CC1)C(c2cccc(c2)OC)c4c(O)n3nc(C)nc3s4
Standard InChI: InChI=1S/C19H25N5O2S/c1-4-22-8-10-23(11-9-22)16(14-6-5-7-15(12-14)26-3)17-18(25)24-19(27-17)20-13(2)21-24/h5-7,12,16,25H,4,8-11H2,1-3H3
Stored Murcko scaffold: n1cnn2cc(sc12)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.

7970034#47121
7969881#48856

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.031; 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 · 4246021