Molecule card · MolClass #32797

49730981

49730981: 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: 49730981Antifungal Pump Inhibitors · compound_name
MolClass ID: 32797
InChIKey: KVDJTPACMCHQCA-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)S(=O)(=O)c3nnn4c5ccccc5(c(NCC2CCCO2)nc34)
Standard InChI: InChI=1S/C23H25N5O3S/c1-15(2)16-9-11-18(12-10-16)32(29,30)23-22-25-21(24-14-17-6-5-13-31-17)19-7-3-4-8-20(19)28(22)27-26-23/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,24,25)
Stored Murcko scaffold: n1nn2c(nc(NCC3OCCC3)c4ccccc42)c1Sc5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.735; 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 · 49730981