Structure of molecule 31211

Molecule card · MolClass #31211

24824587

24824587: 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
24824587Antifungal Pump Inhibitors · compound_name
MolClass ID
31211
InChIKey
AMOLORWZKJFUBQ-UHFFFAOYSA-N
Canonical SMILES
C=CCn1c(nnc1S)C=3C=CC(=O)N(Cc2ccccc2)C=3
Standard InChI
InChI=1S/C17H16N4OS/c1-2-10-21-16(18-19-17(21)23)14-8-9-15(22)20(12-14)11-13-6-4-3-5-7-13/h2-9,12H,1,10-11H2,(H,19,23)
Stored Murcko scaffold
n1nc([nH]c1)C=2C=C[CH]N(C2)Cc3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
89.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.402 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.944
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 · 24824587