Molecule card · MolClass #45698

24810862

24810862: 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: 24810862Mitochondrial Fusion · compound_name
MolClass ID: 45698
InChIKey: XQTOXBXQMNNOLF-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NC3=NC(=O)c2cc(ccc23)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H11N3O3/c1-9-3-2-4-10(7-9)16-14-12-6-5-11(18(20)21)8-13(12)15(19)17-14/h2-8H,1H3,(H,16,17,19)
Stored Murcko scaffold: N=1[CH]c2ccccc2C1Nc3ccccc3

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.

14735136#32245
22415477#43537
22402357#44081
22416067#44113
17514686#45835

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: 84.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.594; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24810862