Molecule card · MolClass #47170

4241363

4241363: 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: 4241363Mitochondrial Fusion · compound_name
MolClass ID: 47170
InChIKey: WVORCEUKIZMATP-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C3CC(c2ccccc2Cl)n4nnnc4(N3)
Standard InChI: InChI=1S/C17H16ClN5O/c1-24-12-6-4-5-11(9-12)15-10-16(13-7-2-3-8-14(13)18)23-17(19-15)20-21-22-23/h2-9,15-16H,10H2,1H3,(H,19,20,22)
Stored Murcko scaffold: n1nc2NC(c3ccccc3)CC(c4ccccc4)n2n1

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.

4252038#29361
4249215#43130
4241915#43699
4254487#45016

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.795 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.082; 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 · 4241363