Molecule card · MolClass #28615

3717318

3717318: 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: 3717318Antifungal Pump Inhibitors · compound_name
MolClass ID: 28615
InChIKey: FECGYNBZOJJICR-UHFFFAOYSA-N
Canonical SMILES: C4CCc5nnc(c1cccc(c1)Nc3ncnc2c3(ccs2))n5(CC4)
Standard InChI: InChI=1S/C19H18N6S/c1-2-7-16-23-24-18(25(16)9-3-1)13-5-4-6-14(11-13)22-17-15-8-10-26-19(15)21-12-20-17/h4-6,8,10-12H,1-3,7,9H2,(H,20,21,22)
Stored Murcko scaffold: n1nc2n(c1-c3cccc(c3)Nc4ncnc5sccc54)CCCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.523; 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 · 3717318