Molecule card · MolClass #33188

87341684

87341684: 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: 87341684Antifungal Pump Inhibitors · compound_name
MolClass ID: 33188
InChIKey: KCKVQOFQNKTOIT-ILBRRDIYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N5CC6C2CCC(C2)C6(C(C)C5(c4cccn4(Cc3ccccc3)))
Standard InChI: InChI=1S/C29H34N2O2S/c1-20-10-14-25(15-11-20)34(32,33)31-19-26-23-12-13-24(17-23)28(26)21(2)29(31)27-9-6-16-30(27)18-22-7-4-3-5-8-22/h3-11,14-16,21,23-24,26,28-29H,12-13,17-19H2,1-2H3/t21-,23+,24-,26-,28+,29-/m1/s1
Stored Murcko scaffold: S(c1ccccc1)N2CC3C4CCC(C4)C3CC2c5cccn5Cc6ccccc6

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.66 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.052; 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 · 87341684