Molecule card · MolClass #40565

853338

853338: 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: 853338Mitochondrial Fusion · compound_name
MolClass ID: 40565
InChIKey: FNDRMHMJFIHCSU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C4(C)(NC(c1ccccc1(F))C3C(=O)N(c2cccc(c2)C(C)=O)C(=O)C34)
Standard InChI: InChI=1S/C24H23FN2O5/c1-4-32-23(31)24(3)19-18(20(26-24)16-10-5-6-11-17(16)25)21(29)27(22(19)30)15-9-7-8-14(12-15)13(2)28/h5-12,18-20,26H,4H2,1-3H3
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
24780560#40741
14726603#43569
7965886#44317
24789363#44639
850812#44780
846216#46147
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.072; 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 · 853338