Molecule card · MolClass #46756

864078

864078: 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: 864078Mitochondrial Fusion · compound_name
MolClass ID: 46756
InChIKey: VMSAHJGSAMXLGR-WBVHZDCISA-N
Canonical SMILES: COc1ccc(cc1)CN3C(=O)C4ON=C(c2ccc(F)cc2)C4(C3(=O))
Standard InChI: InChI=1S/C19H15FN2O4/c1-25-14-8-2-11(3-9-14)10-22-18(23)15-16(21-26-17(15)19(22)24)12-4-6-13(20)7-5-12/h2-9,15,17H,10H2,1H3/t15-,17+/m1/s1
Stored Murcko scaffold: N=1OC2[CH]N([CH]C2C1c3ccccc3)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.

863815#43627
14741688#48356

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.672; 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 · 864078