Molecule card · MolClass #46501

7970811

7970811: 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: 7970811Mitochondrial Fusion · compound_name
MolClass ID: 46501
InChIKey: CJDRJFBSWJWAOL-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN4C(=O)c2c(nc1N(CC(C)Cn12)c3ccc(C)c(C)c3)N(C)C4(=O)
Standard InChI: InChI=1S/C21H25N5O4/c1-12-9-24(15-7-6-13(2)14(3)8-15)20-22-18-17(25(20)10-12)19(28)26(11-16(27)30-5)21(29)23(18)4/h6-8,12H,9-11H2,1-5H3
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
7970980#46663
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: 8; 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: 87.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.286; 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 · 7970811