Molecule card · MolClass #43876

17410087

17410087: 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: 17410087Mitochondrial Fusion · compound_name
MolClass ID: 43876
InChIKey: BYZMBNJALWXFPP-UHFFFAOYSA-N
Canonical SMILES: O=C(NCc1ccccc1)C35(CN(Cc2ccccc2)CC5(C(=NO3)c4cccc(c4)[N+](=O)[O-]))
Standard InChI: InChI=1S/C26H24N4O4/c31-25(27-15-19-8-3-1-4-9-19)26-18-29(16-20-10-5-2-6-11-20)17-23(26)24(28-34-26)21-12-7-13-22(14-21)30(32)33/h1-14,23H,15-18H2,(H,27,31)
Stored Murcko scaffold: N=1OC2([CH]NCc3ccccc3)CN(Cc4ccccc4)CC2C1c5ccccc5

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.

17407409#47284
17407412#47652
17407417#48157
17407380#48390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.144; 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 · 17410087