Structure of molecule 50347

Molecule card · MolClass #50347

17515349

17515349: 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
17515349Mitochondrial Fusion · compound_name
MolClass ID
50347
InChIKey
RBTXDMRBKOYYFN-UHFFFAOYSA-N
Canonical SMILES
O=C(COc1cccc2C(=O)N(CCc12)Cc3ccc(F)cc3)N5CCCc4ccccc45
Standard InChI
InChI=1S/C27H25FN2O3/c28-21-12-10-19(11-13-21)17-29-16-14-22-23(27(29)32)7-3-9-25(22)33-18-26(31)30-15-4-6-20-5-1-2-8-24(20)30/h1-3,5,7-13H,4,6,14-18H2
Stored Murcko scaffold
O(c1cccc2[CH]N(Cc3ccccc3)CCc12)C[CH]N4c5ccccc5CCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
49.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
444.498 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.285
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 · 17515349