Molecule card · MolClass #31042

49713913

49713913: 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: 49713913Antifungal Pump Inhibitors · compound_name
MolClass ID: 31042
InChIKey: UPDHXCLTAKSNMK-YMAMQOFZSA-N
Canonical SMILES: COC(=O)C3C4N(C(=O)N3(Cc2nc1ccccc1s2))C(C(=O)OC)C(C)(C)S4
Standard InChI: InChI=1S/C19H21N3O5S2/c1-19(2)14(17(24)27-4)22-15(29-19)13(16(23)26-3)21(18(22)25)9-12-20-10-7-5-6-8-11(10)28-12/h5-8,13-15H,9H2,1-4H3/t13?,14?,15-/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)CN3[CH]N4CCSC4C3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.42; 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 · 49713913