Molecule card · MolClass #44988

860121

860121: 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: 860121Mitochondrial Fusion · compound_name
MolClass ID: 44988
InChIKey: NNYXJMJWRANPMR-LJQANCHMSA-N
Canonical SMILES: N#CC4=C(N)OC=1CCCC(=O)C=1C34(C(=O)N(CC(N)=O)c2ccccc23)
Standard InChI: InChI=1S/C19H16N4O4/c20-8-11-17(22)27-14-7-3-6-13(24)16(14)19(11)10-4-1-2-5-12(10)23(18(19)26)9-15(21)25/h1-2,4-5H,3,6-7,9,22H2,(H2,21,25)/t19-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2(C=COC3=C2[CH]CCC3)c4ccccc14

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.

859731#31648
860195#48078

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.615; 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 · 860121