Molecule card · MolClass #40295

14741521

14741521: 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: 14741521Mitochondrial Fusion · compound_name
MolClass ID: 40295
InChIKey: XVBHHPXFIUJNLJ-RJESQKRESA-N
Canonical SMILES: Cc5c6NC(=O)C3(NC(Cc1ccccc1)C2C(=O)N(C(=O)C23)c4ccc(F)cc4)(c6(ccc5Cl))
Standard InChI: InChI=1S/C27H21ClFN3O3/c1-14-19(28)12-11-18-23(14)30-26(35)27(18)22-21(20(31-27)13-15-5-3-2-4-6-15)24(33)32(25(22)34)17-9-7-16(29)8-10-17/h2-12,20-22,31H,13H2,1H3,(H,30,35)/t20-,21+,22-,27-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3C([CH]2)C4([CH]Nc5ccccc54)NC3Cc6ccccc6

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.

865044#42125
865307#43243

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.926 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.607; 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 · 14741521