Molecule card · MolClass #42125

865044

865044: 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: 865044Mitochondrial Fusion · compound_name
MolClass ID: 42125
InChIKey: HDMHJKBCBGGPAR-YPHDTHBOSA-N
Canonical SMILES: Oc1ccc(cc1)CC4NC3(C(=O)Nc2ccc(F)cc23)C5C(=O)N(C(=O)C45)c6ccccc6
Standard InChI: InChI=1S/C26H20FN3O4/c27-15-8-11-19-18(13-15)26(25(34)28-19)22-21(20(29-26)12-14-6-9-17(31)10-7-14)23(32)30(24(22)33)16-4-2-1-3-5-16/h1-11,13,20-22,29,31H,12H2,(H,28,34)/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
865307#43243

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: 457.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.353; 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 · 865044