Molecule card · MolClass #45896

17513562

17513562: 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: 17513562Mitochondrial Fusion · compound_name
MolClass ID: 45896
InChIKey: BMFQCVHYRACUGY-VEPNZUSMSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)C5C(c2ccco2)C3(C(=O)c4ccccc4(C3(=O)))C6c7ccccc7(C=NN56)
Standard InChI: InChI=1S/C31H22N2O5/c1-37-20-14-12-18(13-15-20)27(34)26-25(24-11-6-16-38-24)31(29(35)22-9-4-5-10-23(22)30(31)36)28-21-8-3-2-7-19(21)17-32-33(26)28/h2-17,25-26,28H,1H3/t25-,26+,28?/m0/s1
Stored Murcko scaffold: N1=Cc2ccccc2C3N1C([CH]c4ccccc4)C(c5occc5)C63[CH]c7ccccc7[CH]6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 89.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.729; 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 · 17513562