Molecule card · MolClass #35226

16952961

16952961: 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: 16952961Antifungal Pump Inhibitors · compound_name
MolClass ID: 35226
InChIKey: RERWUIIUJAUTCA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C4Nc3ccc2ccccc2c3C=5c6ccccc6(OC(=O)C4=5)
Standard InChI: InChI=1S/C27H19NO3/c1-30-18-13-10-17(11-14-18)26-25-24(20-8-4-5-9-22(20)31-27(25)29)23-19-7-3-2-6-16(19)12-15-21(23)28-26/h2-15,26,28H,1H3
Stored Murcko scaffold: O1[CH]C2=C(c3ccccc13)c4c(ccc5ccccc54)NC2c6ccccc6

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.

16952898#35227
16952949#35228

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.677; 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 · 16952961