Molecule card · MolClass #37119

853540

853540: 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: 853540Mitochondrial Fusion · compound_name
MolClass ID: 37119
InChIKey: HIBWKMQYVONBLF-UHFFFAOYSA-N
Canonical SMILES: Cc2cc3c4ccccc4(NC(c1ccc(cc1)N(C)C)n3(n2))
Standard InChI: InChI=1S/C19H20N4/c1-13-12-18-16-6-4-5-7-17(16)20-19(23(18)21-13)14-8-10-15(11-9-14)22(2)3/h4-12,19-20H,1-3H3
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.

844427#36153
850366#36402
842897#36415
852640#36740

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.168; 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 · 853540