Molecule card · MolClass #41998

14722454

14722454: 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: 14722454Mitochondrial Fusion · compound_name
MolClass ID: 41998
InChIKey: UEXIRONLZCSIGY-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(O))C5Nc3ccc2ncccc2c3C=4CC(C)(C)CC(=O)C=45
Standard InChI: InChI=1S/C26H26N2O4/c1-26(2)12-16-22-15-6-5-9-27-17(15)7-8-18(22)28-24(23(16)19(29)13-26)14-10-20(31-3)25(30)21(11-14)32-4/h5-11,24,28,30H,12-13H2,1-4H3
Stored Murcko scaffold: n1cccc2c1ccc3NC(c4ccccc4)C=5[CH]CCCC5c32

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.

1356818#12968
1526252#12983
1125849#13003
1184058#13019
1788896#16378
24786861#39403
852942#40129
24791769#47683
COC(=O)c1ccc(cc1)C1Nc2ccc3ncccc3c2C2CCCC(=O)C1=2#153449

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.608; 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 · 14722454