Structure of molecule 27765

Molecule card · MolClass #27765

865101

865101: 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
865101Antifungal Pump Inhibitors · compound_name
MolClass ID
27765
InChIKey
ZIFBRVPEBZOERC-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)CC2CSC3=NN=C(C)C(=O)N23
Standard InChI
InChI=1S/C14H15N3O3S2/c1-9-3-5-12(6-4-9)22(19,20)8-11-7-21-14-16-15-10(2)13(18)17(11)14/h3-6,11H,7-8H2,1-2H3
Stored Murcko scaffold
N=1N=C2SCC(N2[CH]C1)CSc3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
112.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
337.42 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.659
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 · 865101