Molecule card · MolClass #48746

14743306

14743306: 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: 14743306Mitochondrial Fusion · compound_name
MolClass ID: 48746
InChIKey: TXGJTRLQWJYPRK-UHFFFAOYSA-N
Canonical SMILES: CCCn3c4ccccc4(nc3(C1CC(=O)N(C1)c2ccc(C)cc2))
Standard InChI: InChI=1S/C21H23N3O/c1-3-12-23-19-7-5-4-6-18(19)22-21(23)16-13-20(25)24(14-16)17-10-8-15(2)9-11-17/h4-11,16H,3,12-14H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2[nH]c1C3C[CH]N(c4ccccc4)C3

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.

2067234#17455
7970047#40047
7969715#43507
7970535#45205
24794275#47303
861486#47439
7970171#47441
7970519#48813

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.603; 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 · 14743306