Molecule card · MolClass #42003

17503920

17503920: 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: 17503920Mitochondrial Fusion · compound_name
MolClass ID: 42003
InChIKey: NJLQKZGFWDXJTL-AEFFLSMTSA-N
Canonical SMILES: O=C(CCN1C(=O)c2ccccc2(C1(=O)))C3=NNC4C(=O)N(C(=O)C34)c5ccc(F)cc5
Standard InChI: InChI=1S/C22H15FN4O5/c23-11-5-7-12(8-6-11)27-21(31)16-17(24-25-18(16)22(27)32)15(28)9-10-26-19(29)13-3-1-2-4-14(13)20(26)30/h1-8,16,18,25H,9-10H2/t16-,18+/m1/s1
Stored Murcko scaffold: N=1NC2[CH]N([CH]C2C1[CH]CCn3cc4ccccc4c3)c5ccccc5

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.

17505279#42009
17503828#42014
17503918#43434

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.21; 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 · 17503920