Molecule card · MolClass #27418

85148381

85148381: 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: 85148381Antifungal Pump Inhibitors · compound_name
MolClass ID: 27418
InChIKey: KIXFMJOPBSVJSQ-RQDZQORCSA-M
Canonical SMILES: CC1(C)(OC2C(COS(=O)(=O)O[K])OC(C2(O1))N3C=CC(=O)NC3(=O))
Standard InChI: InChI=1S/C12H16N2O9S.K/c1-12(2)22-8-6(5-20-24(17,18)19)21-10(9(8)23-12)14-4-3-7(15)13-11(14)16;/h3-4,6,8-10H,5H2,1-2H3,(H,13,15,16)(H,17,18,19);/q;+1/p-1/t6-,8-,9-,10-;/m1./s1
Stored Murcko scaffold: O1COC2C(OCC12)N3C=C[CH]N[CH]3

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.43; 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 · 85148381