Molecule card · MolClass #40017

842218

842218: 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: 842218Mitochondrial Fusion · compound_name
MolClass ID: 40017
InChIKey: BGIICOPPZAXIRZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc4c(c1)nnn4(C2CCN(CC2)CC(=O)c3ccc(cc3)Cl)
Standard InChI: InChI=1S/C20H21ClN4O/c1-14-2-7-19-18(12-14)22-23-25(19)17-8-10-24(11-9-17)13-20(26)15-3-5-16(21)6-4-15/h2-7,12,17H,8-11,13H2,1H3
Stored Murcko scaffold: n1nn(c2ccccc12)C3CCN(C[CH]c4ccccc4)CC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.861 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.82; 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 · 842218