Molecule card · MolClass #40302

14736107

14736107: 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: 14736107Mitochondrial Fusion · compound_name
MolClass ID: 40302
InChIKey: ORTHSCIMZZQMPQ-RMKNXTFCSA-N
Canonical SMILES: CCOc1ccc(cc1)n4nnc3C(=O)N(CC=Cc2ccccc2)C=Nc34
Standard InChI: InChI=1S/C21H19N5O2/c1-2-28-18-12-10-17(11-13-18)26-20-19(23-24-26)21(27)25(15-22-20)14-6-9-16-7-4-3-5-8-16/h3-13,15H,2,14H2,1H3/b9-6+
Stored Murcko scaffold: n1nn(-c2ccccc2)c3N=CN([CH]c13)CC=Cc4ccccc4

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.

24779317#38081
7970827#39395
4251386#39427

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.52; 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 · 14736107