Molecule card · MolClass #52212

4241300

4241300: 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: 4241300Mitochondrial Fusion · compound_name
MolClass ID: 52212
InChIKey: LFXCGFKWLAWDDN-UHFFFAOYSA-N
Canonical SMILES: C#CCN3C=Nc2c(cnn2(c1ccc(C)c(C)c1))C3(=O)
Standard InChI: InChI=1S/C16H14N4O/c1-4-7-19-10-17-15-14(16(19)21)9-18-20(15)13-6-5-11(2)12(3)8-13/h1,5-6,8-10H,7H2,2-3H3
Stored Murcko scaffold: n1cnc2c(c1)cnn2-c3ccccc3

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.

2068447#14669
1334198#14714
1987554#14995
2061126#16036
26664407#26367
7971020#27131
49679355#30749
26664425#32104
24787663#32354
49665439#32418
17516967#33061
4247693#33168
7970969#33669
26664426#33821
24797513#47529

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.81; 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 · 4241300