Molecule card · MolClass #34327

49714905

49714905: 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: 49714905Antifungal Pump Inhibitors · compound_name
MolClass ID: 34327
InChIKey: VCAIZMPGGGTSGW-FSJBWODESA-N
Canonical SMILES: CC(=NNC(=O)c2nnn(c2(CSc1ccccc1))c3nonc3(N))c4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C21H18N8O4S/c1-12(13-7-8-16-17(9-13)32-11-31-16)23-25-21(30)18-15(10-34-14-5-3-2-4-6-14)29(28-24-18)20-19(22)26-33-27-20/h2-9H,10-11H2,1H3,(H2,22,26)(H,25,30)/b23-12+
Stored Murcko scaffold: n1nn(-c2nonc2)c(c1[CH]NN=Cc3ccc4OCOc4c3)CSc5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.193; 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 · 49714905