Molecule card · MolClass #43599

14729641

14729641: 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: 14729641Mitochondrial Fusion · compound_name
MolClass ID: 43599
InChIKey: BQVHSMWSHSCWBX-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4c(C)nc(N3C(=O)C(O)=C(C(=O)c1ccccc1)C3(c2ccco2))s4
Standard InChI: InChI=1S/C21H16N2O6S/c1-11-18(20(27)28-2)30-21(22-11)23-15(13-9-6-10-29-13)14(17(25)19(23)26)16(24)12-7-4-3-5-8-12/h3-10,15,25H,1-2H3
Stored Murcko scaffold: n1ccsc1N2[CH]C=C([CH]c3ccccc3)C2c4occc4

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.

860828#45105
861656#48045

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: 138.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.396; 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 · 14729641