Molecule card · MolClass #35521

24833602

24833602: 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: 24833602Antifungal Pump Inhibitors · compound_name
MolClass ID: 35521
InChIKey: YKFYGOAKUMCMCN-PKNBQFBNSA-N
Canonical SMILES: COc3ccc(C=CC(=O)Nc1cccc(c1)S(=O)(=O)N2CCCC2)cc3(OC)
Standard InChI: InChI=1S/C21H24N2O5S/c1-27-19-10-8-16(14-20(19)28-2)9-11-21(24)22-17-6-5-7-18(15-17)29(25,26)23-12-3-4-13-23/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,22,24)/b11-9+
Stored Murcko scaffold: S(c1cccc(c1)N[CH]C=Cc2ccccc2)N3CCCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.421; 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 · 24833602