Structure of molecule 31820

Molecule card · MolClass #31820

14743348

14743348: 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
14743348Antifungal Pump Inhibitors · compound_name
MolClass ID
31820
InChIKey
FRWDRCUQXIXJBZ-UHFFFAOYSA-N
Canonical SMILES
O=C4CSC3(C(=O)N2CCCc1cccc3(c12))N4c5cccc(c5)C(F)(F)F
Standard InChI
InChI=1S/C20H15F3N2O2S/c21-20(22,23)13-6-2-7-14(10-13)25-16(26)11-28-19(25)15-8-1-4-12-5-3-9-24(17(12)15)18(19)27/h1-2,4,6-8,10H,3,5,9,11H2
Stored Murcko scaffold
S1C[CH]N(c2ccccc2)C13[CH]N4c5c(cccc53)CCC4

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
65.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.407 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.946
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 · 14743348