Structure of molecule 33996

Molecule card · MolClass #33996

22413398

22413398: 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
22413398Antifungal Pump Inhibitors · compound_name
MolClass ID
33996
InChIKey
VFVUFHZDFBVEPM-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)CSc4nc(C)nc3c2c(nc(C)c(C(C)=O)c2(c1ccc(cc1)OC))sc34
Standard InChI
InChI=1S/C24H23N3O4S2/c1-6-31-17(29)11-32-24-22-21(26-14(4)27-24)20-19(15-7-9-16(30-5)10-8-15)18(13(3)28)12(2)25-23(20)33-22/h7-10H,6,11H2,1-5H3
Stored Murcko scaffold
n1cnc2c(sc3nccc(-c4ccccc4)c32)c1

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
144.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
481.59 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.822
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 · 22413398