Molecule card · MolClass #38281

24815896

24815896: 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: 24815896Mitochondrial Fusion · compound_name
MolClass ID: 38281
InChIKey: BFCDMIPMIHAUAR-UHFFFAOYSA-N
Canonical SMILES: CCOC(CNc2ncnc1c2(cnn1(C)))OCC
Standard InChI: InChI=1S/C12H19N5O2/c1-4-18-10(19-5-2)7-13-11-9-6-16-17(3)12(9)15-8-14-11/h6,8,10H,4-5,7H2,1-3H3,(H,13,14,15)
Stored Murcko scaffold: n1cnc2[nH]ncc2c1

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.

LOPAC 00566#68
133762-78-4#2949
315-30-0#6392
17406762#27183
26664369#28276
24816098#31621
3716147#39898
24823121#47297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.402; 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 · 24815896