Structure of molecule 28437

Molecule card · MolClass #28437

26669993

26669993: 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
26669993Antifungal Pump Inhibitors · compound_name
MolClass ID
28437
InChIKey
KJDOLLRDIKVSEZ-UHFFFAOYSA-N
Canonical SMILES
CC(C)NC2=NN=C(c1cccs1)C(CC(=O)O)S2
Standard InChI
InChI=1S/C12H15N3O2S2/c1-7(2)13-12-15-14-11(8-4-3-5-18-8)9(19-12)6-10(16)17/h3-5,7,9H,6H2,1-2H3,(H,13,15)(H,16,17)
Stored Murcko scaffold
N=1N=C(c2sccc2)CSC1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
127.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
297.399 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.239
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 · 26669993