Structure of molecule 27860

Molecule card · MolClass #27860

17511764

17511764: 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
17511764Antifungal Pump Inhibitors · compound_name
17511764Mitochondrial Fusion · compound_name
MolClass ID
27860
InChIKey
GAPDTQWGOZDMDT-XDOYNYLZSA-N
Canonical SMILES
CC(=O)NS(=O)(=O)c1ccc(cc1)N=C3C=2c4ccc(C)cc4(NC(C)(C)C=2SS3)
Standard InChI
InChI=1S/C21H21N3O3S3/c1-12-5-10-16-17(11-12)23-21(3,4)19-18(16)20(29-28-19)22-14-6-8-15(9-7-14)30(26,27)24-13(2)25/h5-11,23H,1-4H3,(H,24,25)/b22-20-
Stored Murcko scaffold
N(c1ccccc1)=C2SSC3=C2c4ccccc4NC3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
146.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
459.609 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.046
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17511764

  • Mitochondrial Fusion

    Dataset #19 · 17511764