Molecule card · MolClass #46364

14744036

14744036: 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: 14744036Mitochondrial Fusion · compound_name
MolClass ID: 46364
InChIKey: DAUBZOOJQHNQKK-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)C=2C(CC(=O)NCc1cccc(c1)Cl)C(=O)NC=2N(Cc3ccccc3)C4(=O)
Standard InChI: InChI=1S/C23H21ClN4O4/c1-27-22(31)19-17(11-18(29)25-12-15-8-5-9-16(24)10-15)21(30)26-20(19)28(23(27)32)13-14-6-3-2-4-7-14/h2-10,17H,11-13H2,1H3,(H,25,29)(H,26,30)
Stored Murcko scaffold: [N]1[CH]C2=C(N[CH]C2C[CH]NCc3ccccc3)N([CH]1)Cc4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.891 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.78; 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 · 14744036