Structure of molecule 31310

Molecule card · MolClass #31310

862174

862174: 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
862174Antifungal Pump Inhibitors · compound_name
MolClass ID
31310
InChIKey
VMXIYBJLTUEBGZ-UHFFFAOYSA-N
Canonical SMILES
CSc1nc(O)c(c(O)n1)C3OC(=O)c2ccccc23
Standard InChI
InChI=1S/C13H10N2O4S/c1-20-13-14-10(16)8(11(17)15-13)9-6-4-2-3-5-7(6)12(18)19-9/h2-5,9H,1H3,(H2,14,15,16,17)
Stored Murcko scaffold
n1cncc(c1)C2O[CH]c3ccccc32

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
117.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
290.296 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.403
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 · 862174