Structure of molecule 35030

Molecule card · MolClass #35030

17510199

17510199: 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
17510199Antifungal Pump Inhibitors · compound_name
MolClass ID
35030
InChIKey
IYFCEXUDZMHBDM-QTDXWWPOSA-N
Canonical SMILES
COc3ccc(C=C2C(=O)NC(=CC(=O)c1ccc(C)cc1)S2)c(c3)OC
Standard InChI
InChI=1S/C21H19NO4S/c1-13-4-6-14(7-5-13)17(23)12-20-22-21(24)19(27-20)10-15-8-9-16(25-2)11-18(15)26-3/h4-12H,1-3H3,(H,22,24)/b19-10-,20-12+
Stored Murcko scaffold
S1C([CH]NC1=C[CH]c2ccccc2)=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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
89.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
381.447 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.297
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 · 17510199