Molecule card · MolClass #41821

17511047

17511047: 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: 17511047Mitochondrial Fusion · compound_name
MolClass ID: 41821
InChIKey: NLPHTDCJPAPIFT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(Nc1ncnn1C3(c2cc(ccc2(OC))OC))C(F)(F)F
Standard InChI: InChI=1S/C17H17F3N4O4/c1-4-28-15(25)12-13(10-7-9(26-2)5-6-11(10)27-3)24-16(21-8-22-24)23-14(12)17(18,19)20/h5-8,13H,4H2,1-3H3,(H,21,22,23)
Stored Murcko scaffold: n1cnn2c1NC=CC2c3ccccc3

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.

26671344#32485
4244762#41059
17511049#41794
17510560#41795
17510969#41868
22400526#42363
847675#42475
4256648#42782
4241640#42812
4254673#43306
843205#45743
7968079#47088

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: 87.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.45; 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 · 17511047