Molecule card · MolClass #45021

848509

848509: 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: 848509Mitochondrial Fusion · compound_name
MolClass ID: 45021
InChIKey: XJJBSQQXRVIITG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C(C)=O)c3nc(C)nc2c3(nnn2(Cc1ccccc1Cl))
Standard InChI: InChI=1S/C18H18ClN5O3/c1-4-27-18(26)14(10(2)25)15-16-17(21-11(3)20-15)24(23-22-16)9-12-7-5-6-8-13(12)19/h5-8,14H,4,9H2,1-3H3
Stored Murcko scaffold: n1nn(c2ncncc12)Cc3ccccc3

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.

4246882#32633
4242346#39294
4247778#39326
4249724#40432
844310#40446
4246986#41461
843302#41837

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.821 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.53; 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 · 848509