Molecule card · MolClass #36901

4244661

4244661: 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: 4244661Mitochondrial Fusion · compound_name
MolClass ID: 36901
InChIKey: IASAUWNYRCHHKB-UHFFFAOYSA-N
Canonical SMILES: CCn1ncc(c1(C))C=2CC(ON=2)C(=O)Nc3cnn(c3)C56(CC4CC(CC(C4)C5)C6)
Standard InChI: InChI=1S/C23H30N6O2/c1-3-28-14(2)19(12-24-28)20-7-21(31-27-20)22(30)26-18-11-25-29(13-18)23-8-15-4-16(9-23)6-17(5-15)10-23/h11-13,15-17,21H,3-10H2,1-2H3,(H,26,30)
Stored Murcko scaffold: n1cc(c[nH]1)C2=NOC([CH]Nc3cnn(c3)C45CC6CC(CC(C6)C4)C5)C2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.128; 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 · 4244661