Structure of molecule 32826

Molecule card · MolClass #32826

17513270

17513270: 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
17513270Antifungal Pump Inhibitors · compound_name
MolClass ID
32826
InChIKey
SVSTYSYPFVAERR-UHFFFAOYSA-N
Canonical SMILES
Cc2c(C#N)c(N)nc3c1C(CC(=O)Nc1sc23)c4ccccc4
Standard InChI
InChI=1S/C18H14N4OS/c1-9-12(8-19)17(20)22-15-14-11(10-5-3-2-4-6-10)7-13(23)21-18(14)24-16(9)15/h2-6,11H,7H2,1H3,(H2,20,22)(H,21,23)
Stored Murcko scaffold
n1cccc2sc3N[CH]CC(c4ccccc4)c3c12

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
120.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
334.397 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.137
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 · 17513270