Molecule card · MolClass #27550

24814464

24814464: 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: 24814464Antifungal Pump Inhibitors · compound_name
MolClass ID: 27550
InChIKey: KRRROLDQDLWUGG-WOSMYTDYSA-N
Canonical SMILES: Cc1ccc(cc1)n4cccc4(C=C2C(=N)N3C(=NC2(=O))SN=C3S(C)(=O)=O)
Standard InChI: InChI=1S/C18H15N5O3S2/c1-11-5-7-12(8-6-11)22-9-3-4-13(22)10-14-15(19)23-17(20-16(14)24)27-21-18(23)28(2,25)26/h3-10,19H,1-2H3/b14-10-,19-15?
Stored Murcko scaffold: N=1SC2=N[CH]C(=Cc3cccn3-c4ccccc4)[CH]N2C1

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.

24814656#41790
24814461#44937
17510812#46623
24814593#48145

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.524; 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 · 24814464