Molecule card · MolClass #31008

87336308

87336308: 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: 87336308Antifungal Pump Inhibitors · compound_name
MolClass ID: 31008
InChIKey: FIQIPIPEANNNKZ-KRQFVHPKSA-N
Canonical SMILES: Nc5ncnc1c5(ncn1C4OC(CNS(=O)(=O)c3ccc(c2ccno2)s3)C(O)C4(O))
Standard InChI: InChI=1S/C17H17N7O6S2/c18-15-12-16(20-6-19-15)24(7-21-12)17-14(26)13(25)9(29-17)5-23-32(27,28)11-2-1-10(31-11)8-3-4-22-30-8/h1-4,6-7,9,13-14,17,23,25-26H,5H2,(H2,18,19,20)/t9-,13-,14-,17-/m1/s1
Stored Murcko scaffold: n1oc(cc1)-c2sc(SNCC3OC(n4cnc5cncnc54)CC3)cc2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.685; 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 · 87336308