Molecule card · MolClass #48416

24814273

24814273: 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: 24814273Mitochondrial Fusion · compound_name
MolClass ID: 48416
InChIKey: DXZKKIZONUPOBH-UHFFFAOYSA-N
Canonical SMILES: Cc2ccccc2(Oc1ncnc(N)c1[N+](=O)[O-])
Standard InChI: InChI=1S/C11H10N4O3/c1-7-4-2-3-5-8(7)18-11-9(15(16)17)10(12)13-6-14-11/h2-6H,1H3,(H2,12,13,14)
Stored Murcko scaffold: n1cnc(Oc2ccccc2)cc1

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.

630125-99-4#3502
1908815#16288
1545-0140#24503
47195280#27156
47194117#29921
24804559#29934
24808525#32556
4263665#33629
17432063#47988
17410391#51081

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.223 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.825; 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 · 24814273