Molecule card · MolClass #39116

861743

861743: 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: 861743Mitochondrial Fusion · compound_name
MolClass ID: 39116
InChIKey: TXGUTMNUCUJRAZ-UHFFFAOYSA-N
Canonical SMILES: Cc1c(cccc1Cl)N4C(=O)C5ON(c2ccccc2)C(c3cccnc3)C5(C4(=O))
Standard InChI: InChI=1S/C23H18ClN3O3/c1-14-17(24)10-5-11-18(14)26-22(28)19-20(15-7-6-12-25-13-15)27(30-21(19)23(26)29)16-8-3-2-4-9-16/h2-13,19-21H,1H3
Stored Murcko scaffold: n1cccc(c1)C2N(OC3[CH]N([CH]C32)c4ccccc4)c5ccccc5

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.

861500#32874
860806#43497

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.861 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.107; 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 · 861743