Structure of molecule 27263

Molecule card · MolClass #27263

22412379

22412379: 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
22412379Antifungal Pump Inhibitors · compound_name
MolClass ID
27263
InChIKey
FYGHUGYNHCIYAX-UHFFFAOYSA-N
Canonical SMILES
CC(=O)c4c(C)nc2c(c1N=CN(N)C(=N)c1s2)c4(c3ccc(cc3)Cl)
Standard InChI
InChI=1S/C18H14ClN5OS/c1-8-12(9(2)25)13(10-3-5-11(19)6-4-10)14-15-16(26-18(14)23-8)17(20)24(21)7-22-15/h3-7,20H,21H2,1-2H3
Stored Murcko scaffold
n1ccc(-c2ccccc2)c3c1sc4[CH]NC=Nc43

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
123.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.856 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.249
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 · 22412379