Structure of molecule 29406

Molecule card · MolClass #29406

49827868

49827868: 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
49827868Antifungal Pump Inhibitors · compound_name
MolClass ID
29406
InChIKey
SXZMWTFKRYJNGG-UHFFFAOYSA-N
Canonical SMILES
CN1CN=C(NC1)NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-]
Standard InChI
InChI=1S/C10H13N5O4S/c1-14-6-11-10(12-7-14)13-20(18,19)9-4-2-8(3-5-9)15(16)17/h2-5H,6-7H2,1H3,(H2,11,12,13)
Stored Murcko scaffold
N1=C(NSc2ccccc2)NCNC1

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
125.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
299.308 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.796
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 · 49827868