Molecule card · MolClass #43243

865307

865307: 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: 865307Mitochondrial Fusion · compound_name
MolClass ID: 43243
InChIKey: WUVJXONIDKVXES-YPHDTHBOSA-N
Canonical SMILES: Oc1ccc(cc1)CC4NC3(C(=O)Nc2ccc(F)cc23)C5C(=O)N(C(=O)C45)c6ccc(F)cc6
Standard InChI: InChI=1S/C26H19F2N3O4/c27-14-3-6-16(7-4-14)31-23(33)21-20(11-13-1-8-17(32)9-2-13)30-26(22(21)24(31)34)18-12-15(28)5-10-19(18)29-25(26)35/h1-10,12,20-22,30,32H,11H2,(H,29,35)/t20?,21-,22+,26?/m1/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.

14741521#40295
865044#42125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.514; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 865307