Molecule card · MolClass #46819

14726362

14726362: 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: 14726362Mitochondrial Fusion · compound_name
MolClass ID: 46819
InChIKey: BDPSMZMWKWGMJM-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NC(=O)C5C6C(=O)N(Cc2ccc(cc2)Cl)C(C(=O)NCc3ccccc3)C46(C=CC5(C)(O4))
Standard InChI: InChI=1S/C29H27ClN4O5/c1-17-14-21(33-38-17)32-25(35)22-23-27(37)34(16-19-8-10-20(30)11-9-19)24(29(23)13-12-28(22,2)39-29)26(36)31-15-18-6-4-3-5-7-18/h3-14,22-24H,15-16H2,1-2H3,(H,31,36)(H,32,33,35)
Stored Murcko scaffold: n1occc1N[CH]C2C3OC4(C=C3)C([CH]NCc5ccccc5)N([CH]C24)Cc6ccccc6

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.003 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.701; 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 · 14726362