Molecule card · MolClass #37736

14728605

14728605: 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: 14728605Mitochondrial Fusion · compound_name
MolClass ID: 37736
InChIKey: WTZHDRHPQXYAKQ-MLKPLNMJSA-N
Canonical SMILES: COC(=O)CC=CC(C)C(C=NOCCC1C=CC(OC(C)=O)C(COC(C)=O)O1)NS(=O)(=O)c2ccc(C)cc2
Standard InChI: InChI=1S/C28H38N2O10S/c1-19-9-12-24(13-10-19)41(34,35)30-25(20(2)7-6-8-28(33)36-5)17-29-38-16-15-23-11-14-26(39-22(4)32)27(40-23)18-37-21(3)31/h6-7,9-14,17,20,23,25-27,30H,8,15-16,18H2,1-5H3/b7-6+,29-17+/t20-,23+,25-,26+,27-/m1/s1
Stored Murcko scaffold: N(OCCC1OCCC=C1)=CCNSc2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.809; 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 · 14728605