Molecule card · MolClass #40685

4263049

4263049: 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: 4263049Mitochondrial Fusion · compound_name
MolClass ID: 40685
InChIKey: RVHHPVQHQFIGDW-UHFFFAOYSA-N
Canonical SMILES: O=C(O)c1ccc(cc1)n4nc(c3CCc2occc2c34)C(F)(F)F
Standard InChI: InChI=1S/C17H11F3N2O3/c18-17(19,20)15-12-5-6-13-11(7-8-25-13)14(12)22(21-15)10-3-1-9(2-4-10)16(23)24/h1-4,7-8H,5-6H2,(H,23,24)
Stored Murcko scaffold: n1cc2c(-c3ccoc3CC2)n1-c4ccccc4

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.

3119048#15869
14728282#29720

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.277 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.518; 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 · 4263049