Molecule card · MolClass #47653

14728609

14728609: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14728609Mitochondrial Fusion · compound_name
MolClass ID: 47653
InChIKey: ZFKAAIOLLAYGOI-OMAMCXKCSA-N
Canonical SMILES: COC(=O)C5CCC(C)C(c1ccc(C)cc1)N5(C(=O)c2ccc(cc2)C=NOC(C)c3cn(nn3)C4COCC4(O))
Standard InChI: InChI=1S/C31H37N5O6/c1-19-5-10-23(11-6-19)29-20(2)7-14-26(31(39)40-4)36(29)30(38)24-12-8-22(9-13-24)15-32-42-21(3)25-16-35(34-33-25)27-17-41-18-28(27)37/h5-6,8-13,15-16,20-21,26-29,37H,7,14,17-18H2,1-4H3/b32-15+/t20-,21+,26-,27+,28+,29-/m0/s1
Stored Murcko scaffold: N(OCc1nnn(c1)C2COCC2)=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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.472; 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 · 14728609