Molecule card · MolClass #40250

864019

864019: 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: 864019Mitochondrial Fusion · compound_name
MolClass ID: 40250
InChIKey: JFCUIBUTWMDABO-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n2cc3C(=O)N(C)C(=O)N(C)c3(c2)
Standard InChI: InChI=1S/C15H15N3O3/c1-16-13-9-18(10-5-4-6-11(7-10)21-3)8-12(13)14(19)17(2)15(16)20/h4-9H,1-3H3
Stored Murcko scaffold: n1cnc2cn(cc2c1)-c3ccccc3

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.

648214#11083
860034#36704
7967226#42423
864103#42433

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.749; 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 · 864019