Structure of molecule 32345

Molecule card · MolClass #32345

47194853

47194853: 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
47194853Antifungal Pump Inhibitors · compound_name
MolClass ID
32345
InChIKey
NIGNHHBQVXOBKR-UHFFFAOYSA-N
Canonical SMILES
COc2nc(N)nc(NC(=O)c1cccs1)c2(N=O)
Standard InChI
InChI=1S/C10H9N5O3S/c1-18-9-6(15-17)7(13-10(11)14-9)12-8(16)5-3-2-4-19-5/h2-4H,1H3,(H3,11,12,13,14,16)
Stored Murcko scaffold
n1cnc(cc1)N[CH]c2sccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
147.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
279.277 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.013
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 · 47194853