Molecule card · MolClass #25490

46501275

46501275: 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: 46501275Antifungal Pump Inhibitors · compound_name
MolClass ID: 25490
InChIKey: XQGXURCEEPKCOB-NKSZRAAISA-N
Canonical SMILES: C=C6C2CC7C1N5CC3(C)(CCCC14(C(C2(O))C7(CC5(C34))(C6(=O))))
Standard InChI: InChI=1S/C20H25NO2/c1-9-10-6-11-16-19-5-3-4-18(2)8-21(16)12(14(18)19)7-20(11,17(9)23)15(19)13(10)22/h10-16,22H,1,3-8H2,2H3/t10-,11+,12+,13+,14-,15+,16-,18+,19+,20-/m1/s1
Stored Murcko scaffold: [CH]1[CH]C23CC4N5CC6CCCC7(C5C3CC1CC27)C46

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.146; 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 · 46501275