Molecule card · MolClass #40110

24800565

24800565: 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: 24800565Mitochondrial Fusion · compound_name
MolClass ID: 40110
InChIKey: NGYQRSVZQGFMQS-UHFFFAOYSA-N
Canonical SMILES: CCn3nc(C)c(CNC(=O)CC2C(=O)NCCN2(Cc1ccc(C)o1))c3(C)
Standard InChI: InChI=1S/C20H29N5O3/c1-5-25-15(4)17(14(3)23-25)11-22-19(26)10-18-20(27)21-8-9-24(18)12-16-7-6-13(2)28-16/h6-7,18H,5,8-12H2,1-4H3,(H,21,27)(H,22,26)
Stored Murcko scaffold: n1cc(c[nH]1)CN[CH]CC2[CH]NCCN2Cc3occc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.181; 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 · 24800565