Molecule card · MolClass #35391

4262992

4262992: 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: 4262992Antifungal Pump Inhibitors · compound_name
MolClass ID: 35391
InChIKey: LIQPVKLDLTXVJS-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)NC(=O)CCN3C(=O)c4ccccc4(C3(=O))
Standard InChI: InChI=1S/C21H18N4O6S/c1-13-12-18(23-31-13)24-32(29,30)15-8-6-14(7-9-15)22-19(26)10-11-25-20(27)16-4-2-3-5-17(16)21(25)28/h2-9,12H,10-11H2,1H3,(H,22,26)(H,23,24)
Stored Murcko scaffold: n1occc1NSc2ccc(cc2)N[CH]CCn3cc4ccccc4c3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.006; 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 · 4262992