Molecule card · MolClass #46876

14735409

14735409: 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: 14735409Mitochondrial Fusion · compound_name
MolClass ID: 46876
InChIKey: LFBPXOSVMBDHLL-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)CCn2c(C)c(cc2(c1ccc(C)cc1))C(=O)OCC
Standard InChI: InChI=1S/C21H28N2O3/c1-5-12-22-20(24)11-13-23-16(4)18(21(25)26-6-2)14-19(23)17-9-7-15(3)8-10-17/h7-10,14H,5-6,11-13H2,1-4H3,(H,22,24)
Stored Murcko scaffold: c1ccc(cc1)-c2ccc[nH]2

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.

ZINC20268991#23660
6060-0029#24938
17506635#28079
24794493#28587
7976497#30612
22405161#34917
17432801#38667
17385894#38698
4252139#45387

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 60.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.137; 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 · 14735409