Molecule card · MolClass #52368

860775

860775: 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: 860775Mitochondrial Fusion · compound_name
MolClass ID: 52368
InChIKey: FBKPWGLVLSABDX-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCCN3C(C)=CC=2OC(N)=C(C#N)C(c1cccc(c1)Cl)C=2C3(=O)
Standard InChI: InChI=1S/C23H27ClN4O2/c1-4-27(5-2)10-7-11-28-15(3)12-19-21(23(28)29)20(18(14-25)22(26)30-19)16-8-6-9-17(24)13-16/h6,8-9,12-13,20H,4-5,7,10-11,26H2,1-3H3
Stored Murcko scaffold: n1ccc2OC=CC(c3ccccc3)c2c1

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.

860134#40682
14740965#40792

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.94 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.102; 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 · 860775