Molecule card · MolClass #36153

844427

844427: 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: 844427Mitochondrial Fusion · compound_name
MolClass ID: 36153
InChIKey: UOPUWDHABWQXES-UHFFFAOYSA-N
Canonical SMILES: Cc2cc3c4ccccc4(NC(c1ccccc1)n3(n2))
Standard InChI: InChI=1S/C17H15N3/c1-12-11-16-14-9-5-6-10-15(14)18-17(20(16)19-12)13-7-3-2-4-8-13/h2-11,17-18H,1H3
Stored Murcko scaffold: n1ccc2-c3ccccc3NC(c4ccccc4)n12

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.

850366#36402
842897#36415
852640#36740
853540#37119

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.959; 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 · 844427