Molecule card · MolClass #45016

4254487

4254487: 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: 4254487Mitochondrial Fusion · compound_name
MolClass ID: 45016
InChIKey: IVBVNCLHSRBQBU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3CC(c2cccc(OC)c2(OC))n4nnnc4(N3)
Standard InChI: InChI=1S/C19H21N5O3/c1-25-13-9-7-12(8-10-13)15-11-16(24-19(20-15)21-22-23-24)14-5-4-6-17(26-2)18(14)27-3/h4-10,15-16H,11H2,1-3H3,(H,20,21,23)
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
4241363#47170

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.022; 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 · 4254487