Molecule card · MolClass #28607

26665800

26665800: 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: 26665800Antifungal Pump Inhibitors · compound_name
MolClass ID: 28607
InChIKey: AMLJKGIHHITBDS-UHFFFAOYSA-N
Canonical SMILES: C1CCC(C1)n3cnc2c3(ncnc2S)
Standard InChI: InChI=1S/C10H12N4S/c15-10-8-9(11-5-12-10)14(6-13-8)7-3-1-2-4-7/h5-7H,1-4H2,(H,11,12,15)
Stored Murcko scaffold: n1cnc2c(ncn2C3CCCC3)c1

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.

LOPAC 00771#229
CS(O)(=O)=O.Nc1ncnc2n(cnc12)C1CCCC1#153908

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 220.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.782; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 26665800