Molecule card · MolClass #31815

14735344

14735344: 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: 14735344Antifungal Pump Inhibitors · compound_name
MolClass ID: 31815
InChIKey: ZZRIVSNHSYUJLZ-UHFFFAOYSA-O
Canonical SMILES: C=CC[n+]2c(csc2(NNC(=O)Nc1ccccc1))c3ccc(cc3)OCC
Standard InChI: InChI=1S/C21H22N4O2S/c1-3-14-25-19(16-10-12-18(13-11-16)27-4-2)15-28-21(25)24-23-20(26)22-17-8-6-5-7-9-17/h3,5-13,15H,1,4,14H2,2H3,(H2,22,23,26)/p+1
Stored Murcko scaffold: s1cc([nH+]c1NN[CH]Nc2ccccc2)-c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.259; 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 · 14735344