Molecule card · MolClass #41868

17510969

17510969: 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: 17510969Mitochondrial Fusion · compound_name
MolClass ID: 41868
InChIKey: YISSKYWXQTWBOL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(Nc1ncnn1C3(c2ccc(OC)c(OC)c2(OC)))C(F)(F)F
Standard InChI: InChI=1S/C18H19F3N4O5/c1-5-30-16(26)11-12(9-6-7-10(27-2)14(29-4)13(9)28-3)25-17(22-8-23-25)24-15(11)18(19,20)21/h6-8,12H,5H2,1-4H3,(H,22,23,24)
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
17511047#41821
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.097; 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 · 17510969