Molecule card · MolClass #51771

14728526

14728526: 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: 14728526Mitochondrial Fusion · compound_name
MolClass ID: 51771
InChIKey: AGNFQBIQIBOCMT-KMMWKWRGSA-N
Canonical SMILES: COC(=O)C5CCC(C)C(c1ccc(C)cc1)N5(C(=O)c2ccc(cc2)C=NOC(C)CN4CCCCc3nc(C)c(C)cc34)
Standard InChI: InChI=1S/C37H46N4O4/c1-24-10-15-30(16-11-24)35-25(2)12-19-33(37(43)44-6)41(35)36(42)31-17-13-29(14-18-31)22-38-45-27(4)23-40-20-8-7-9-32-34(40)21-26(3)28(5)39-32/h10-11,13-18,21-22,25,27,33,35H,7-9,12,19-20,23H2,1-6H3/b38-22+/t25-,27-,33-,35-/m0/s1
Stored Murcko scaffold: N(OCCN1c2cccnc2CCCC1)=Cc3ccc(cc3)[CH]N4CCCCC4c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 610.787 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.861; 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 · 14728526