Molecule card · MolClass #37741

17511831

17511831: 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: 17511831Mitochondrial Fusion · compound_name
MolClass ID: 37741
InChIKey: ARORINKRLJYKNT-BWAHOGKJSA-N
Canonical SMILES: CC4=C(NN=C2C(=O)NC(=O)N(Cc1ccccc1)C2(=O))C(=O)N(c3ccccc3)N4(C)
Standard InChI: InChI=1S/C22H20N6O4/c1-14-17(21(31)28(26(14)2)16-11-7-4-8-12-16)24-25-18-19(29)23-22(32)27(20(18)30)13-15-9-5-3-6-10-15/h3-12,24H,13H2,1-2H3,(H,23,29,32)/b25-18-
Stored Murcko scaffold: N(NC1=CNN([CH]1)c2ccccc2)=C3[CH]N[CH]N([CH]3)Cc4ccccc4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.704; 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 · 17511831