Molecule card · MolClass #35632

845445

845445: 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: 845445Mitochondrial Fusion · compound_name
MolClass ID: 35632
InChIKey: HSVUDFVAYXDLST-UHFFFAOYSA-N
Canonical SMILES: O=C(O)CCCN2C(=O)NC1NC(=O)NC12
Standard InChI: InChI=1S/C8H12N4O4/c13-4(14)2-1-3-12-6-5(10-8(12)16)9-7(15)11-6/h5-6H,1-3H2,(H,10,16)(H,13,14)(H2,9,11,15)
Stored Murcko scaffold: [N]1[CH]NC2N[CH]NC12

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.

1709590#14750
26671213#25519
24779276#25756

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.206 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.542; 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 · 845445