Structure of molecule 33837

Molecule card · MolClass #33837

17386959

17386959: 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
17386959Antifungal Pump Inhibitors · compound_name
MolClass ID
33837
InChIKey
AINSTPYBZSXWHP-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C2CC2c4nnc(n4(c3ccc(cc3)Cl))S
Standard InChI
InChI=1S/C18H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(15)17-20-21-18(23)22(17)14-8-6-13(19)7-9-14/h2-9,15-16H,10H2,1H3,(H,21,23)
Stored Murcko scaffold
n1nc(n(c1)-c2ccccc2)C3CC3c4ccccc4

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
2
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
69.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.859 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.188
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 · 17386959