Molecule card · MolClass #46147

846216

846216: 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: 846216Mitochondrial Fusion · compound_name
MolClass ID: 46147
InChIKey: NGTFSTOWJQOHNB-UHFFFAOYSA-N
Canonical SMILES: CCCC4(NC(c1ccc(cc1)N(C)C)C3C(=O)N(c2ccc(F)cc2)C(=O)C34)(C(=O)OCC)
Standard InChI: InChI=1S/C26H30FN3O4/c1-5-15-26(25(33)34-6-2)21-20(22(28-26)16-7-11-18(12-8-16)29(3)4)23(31)30(24(21)32)19-13-9-17(27)10-14-19/h7-14,20-22,28H,5-6,15H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC(c4ccccc4)C3[CH]2

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.

C202-0179#24807
8013-0283#24952
49643157#32907
7964704#39824
853338#40565
24780560#40741
14726603#43569
7965886#44317
24789363#44639
850812#44780
847374#48439

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.331; 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 · 846216