Molecule card · MolClass #16447

1678323

1678323: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14742355Mitochondrial Fusion · compound_name
MolClass ID: 16447
InChIKey: YEVMYZBKILWGFV-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCn2c3ccccc3(c1CNC(N)C(C#N)c12)
Standard InChI: InChI=1S/C18H21N5/c1-3-22(4-2)9-10-23-16-8-6-5-7-13(16)15-12-21-18(20)14(11-19)17(15)23/h5-8,12H,3-4,9-10H2,1-2H3,(H2,20,21)
Stored Murcko scaffold: n1ccc2[nH]c3ccccc3c2c1

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.

79642-25-4#4857
79642-33-4#5308
62450-06-0#6692
79642-27-6#7182
62450-07-1#7599
62450-06-0#8786
47195539#29129
858898#39147
14742081#39491

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.567; 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.

Auto-fluorescence Prediction
Dataset #13 · 1678323
Mitochondrial Fusion
Dataset #19 · 14742355
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM526