Molecule card · MolClass #41044

14732020

14732020: 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: 14732020Mitochondrial Fusion · compound_name
MolClass ID: 41044
InChIKey: RIYAVBCWDKJNNO-UHFFFAOYSA-N
Canonical SMILES: N#Cc1ncc(cc1Sc2ccccc2(N))C(F)(F)F
Standard InChI: InChI=1S/C13H8F3N3S/c14-13(15,16)8-5-12(10(6-17)19-7-8)20-11-4-2-1-3-9(11)18/h1-5,7H,18H2
Stored Murcko scaffold: n1cccc(Sc2ccccc2)c1

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.

49665891#30480
14729904#31203
24819855#45983
17411057#46013
17410612#47777
24824445#47811
17411359#47881
14733351#51641

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.284 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.885; 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 · 14732020