Molecule card · MolClass #33917

17414100

17414100: 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: 17414100Antifungal Pump Inhibitors · compound_name
MolClass ID: 33917
InChIKey: DAOGNIPTKRWQJW-UHFFFAOYSA-O
Canonical SMILES: COc1ccc(cc1)C=4Oc2ccccc2C(c3ccccc3)C=4(C[N+](C)C)
Standard InChI: InChI=1S/C25H25NO2/c1-26(2)17-22-24(18-9-5-4-6-10-18)21-11-7-8-12-23(21)28-25(22)19-13-15-20(27-3)16-14-19/h4-16,24H,17H2,1-3H3/p+1
Stored Murcko scaffold: O1c2ccccc2C(C=C1c3ccccc3)c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 22.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.962; 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 · 17414100