Molecule card · MolClass #46663

7970980

7970980: 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: 7970980Mitochondrial Fusion · compound_name
MolClass ID: 46663
InChIKey: GXCWMINYTVFKPK-UHFFFAOYSA-N
Canonical SMILES: C=CCN4C(=O)c2c(nc1N(CC(C)Cn12)c3cccc(c3)OC)N(C)C4(=O)
Standard InChI: InChI=1S/C20H23N5O3/c1-5-9-23-18(26)16-17(22(3)20(23)27)21-19-24(11-13(2)12-25(16)19)14-7-6-8-15(10-14)28-4/h5-8,10,13H,1,9,11-12H2,2-4H3
Stored Murcko scaffold: n1cnc2nc3N(c4ccccc4)CCCn3c2c1

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.

49666898#27324
7970811#46501
CCc1ccc(cc1)N1CC(O)Cn2c1nc1N(C)C(=O)N(C)C(=O)c21#151185

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.239; 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 · 7970980