Structure of molecule 29368

Molecule card · MolClass #29368

17505587

17505587: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17505587Antifungal Pump Inhibitors · compound_name
17505587Mitochondrial Fusion · compound_name
MolClass ID
29368
InChIKey
RYOUXWVIBJZOIC-NBFOIZRFSA-N
Canonical SMILES
O=C(NS(=O)(=O)Oc1cccc(c1Cl)Cl)OCC2CCCN3CCCCC23
Standard InChI
InChI=1S/C17H22Cl2N2O5S/c18-13-6-3-8-15(16(13)19)26-27(23,24)20-17(22)25-11-12-5-4-10-21-9-2-1-7-14(12)21/h3,6,8,12,14H,1-2,4-5,7,9-11H2,(H,20,22)/t12-,14?/m0/s1
Stored Murcko scaffold
O(SN[CH]OCC1CCCN2CCCCC21)c3ccccc3

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
6
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
93.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
437.34 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.818
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17505587

  • Mitochondrial Fusion

    Dataset #19 · 17505587