Molecule card · MolClass #44242

24788853

24788853: 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: 24788853Mitochondrial Fusion · compound_name
MolClass ID: 44242
InChIKey: VABSWXUHCFGZSH-UHFFFAOYSA-N
Canonical SMILES: COC(CNC(=O)c1ccc3c(c1)ncn3(c2ccc(F)cc2(F)))OC
Standard InChI: InChI=1S/C18H17F2N3O3/c1-25-17(26-2)9-21-18(24)11-3-5-16-14(7-11)22-10-23(16)15-6-4-12(19)8-13(15)20/h3-8,10,17H,9H2,1-2H3,(H,21,24)
Stored Murcko scaffold: n1cn(-c2ccccc2)c3ccccc13

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.

2450#11805
1710118#16139
1977949#16690
0457-0021#24883
K894-0158#25013
4245993#27615
17386714#28497
14735631#31122
14733189#31347
7972838#37463
4243773#41057
24788856#41762
4258825#42401
24781487#42919
14724374#44644
[O-][N+](=O)c1ccc2n(cnc2c1)c1ccccc1#152412
COc1ccc(cc1)n1cnc2ccccc12#152429

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.708; 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 · 24788853