Molecule card · MolClass #52342

862200

862200: 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: 862200Mitochondrial Fusion · compound_name
MolClass ID: 52342
InChIKey: NEEOQUZPWWKPOF-UHFFFAOYSA-N
Canonical SMILES: CC1CCCCC1N2CN=C(NC2)Nc3nc(C)c4ccccc4(n3)
Standard InChI: InChI=1S/C19H26N6/c1-13-7-3-6-10-17(13)25-11-20-18(21-12-25)24-19-22-14(2)15-8-4-5-9-16(15)23-19/h4-5,8-9,13,17H,3,6-7,10-12H2,1-2H3,(H2,20,21,22,23,24)
Stored Murcko scaffold: n1cc2ccccc2nc1NC3=NCN(CN3)C4CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.795; 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 · 862200