Molecule card · MolClass #48814

17512141

17512141: 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: 17512141Mitochondrial Fusion · compound_name
MolClass ID: 48814
InChIKey: MXMJTRXMVBBKIS-UHFFFAOYSA-N
Canonical SMILES: CCC=1CC(O)(N(N=1)C(=O)Cc2ccc(OC)c(c2)OC)C(F)(F)F
Standard InChI: InChI=1S/C16H19F3N2O4/c1-4-11-9-15(23,16(17,18)19)21(20-11)14(22)8-10-5-6-12(24-2)13(7-10)25-3/h5-7,23H,4,8-9H2,1-3H3
Stored Murcko scaffold: N1=CCCN1[CH]Cc2ccccc2

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.

17507420#32579
24810904#45194
17403612#45371

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 71.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.915; 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 · 17512141