Molecule card · MolClass #42541

24814301

24814301: 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: 24814301Mitochondrial Fusion · compound_name
MolClass ID: 42541
InChIKey: CDTQPIROJRNJKW-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2nnn(c1ccc(F)c(c1)Cl)c2(C(=O)OC)
Standard InChI: InChI=1S/C12H9ClFN3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)6-3-4-8(14)7(13)5-6/h3-5H,1-2H3
Stored Murcko scaffold: n1nn(cc1)-c2ccccc2

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.

3652483#12347
1940656#15458
3123907#16539
1953717#17201
14744853#27181
26728608#28773
24820455#29009
26727471#31638
24820820#31749
4242507#32268
17410199#32327
26731467#33504
4246099#37301
24809924#37841
22413139#38052
14744500#38324
14719052#38854
24820711#39057
24822156#39271
24818919#39533

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.207; 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 · 24814301