Molecule card · MolClass #39360

17504321

17504321: 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: 17504321Mitochondrial Fusion · compound_name
MolClass ID: 39360
InChIKey: RIJCPJYQLUYCDK-AEFFLSMTSA-N
Canonical SMILES: O=C(c1ccc2ccccc2(n1))C3=NNC4C(=O)N(C(=O)C34)c5ccccc5C(F)(F)F
Standard InChI: InChI=1S/C22H13F3N4O3/c23-22(24,25)12-6-2-4-8-15(12)29-20(31)16-17(27-28-18(16)21(29)32)19(30)14-10-9-11-5-1-3-7-13(11)26-14/h1-10,16,18,28H/t16-,18+/m1/s1
Stored Murcko scaffold: N=1NC2[CH]N([CH]C2C1[CH]c3nc4ccccc4cc3)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.

22401337#39230
22401338#39688
17514107#42010

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.36 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.089; 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 · 17504321