Molecule card · MolClass #35208

17388305

17388305: 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: 17388305Antifungal Pump Inhibitors · compound_name
MolClass ID: 35208
InChIKey: SDSZPASYZDKCIA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CC(=O)OCC(=O)NC(=O)NC34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C22H28N2O5/c1-28-18-4-2-14(3-5-18)9-20(26)29-13-19(25)23-21(27)24-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-5,15-17H,6-13H2,1H3,(H2,23,24,25,27)
Stored Murcko scaffold: O([CH]Cc1ccccc1)C[CH]N[CH]NC23CC4CC(CC(C4)C2)C3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.254; 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 · 17388305