Molecule card · MolClass #37273

24825578

24825578: 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: 24825578Mitochondrial Fusion · compound_name
MolClass ID: 37273
InChIKey: SIFLMJWHXCRURS-VQHVLOKHSA-N
Canonical SMILES: N#CC(=C(O)C(F)(F)F)c2nnc1CCCCCn12
Standard InChI: InChI=1S/C11H11F3N4O/c12-11(13,14)9(19)7(6-15)10-17-16-8-4-2-1-3-5-18(8)10/h19H,1-5H2/b9-7+
Stored Murcko scaffold: n1nc2n(c1)CCCCC2

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.

2060911#14799
14745938#35234
14744899#36368
856875#38174

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.826; 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 · 24825578