Molecule card · MolClass #27712

56422438

56422438: 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: 56422438Antifungal Pump Inhibitors · compound_name
MolClass ID: 27712
InChIKey: ZZJYIKPMDIWRSN-HWBMXIPRSA-N
Canonical SMILES: CC(C)(C)C3(O)(CCN4CC2c5ccccc5(CCc1cccc(c12)C4(C3)))
Standard InChI: InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)CCc3cccc4c3C2CN5CCCCC45

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.

LOPAC 00869#1205
24867479#9756
Cl.CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(C2C1)c34#153711

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.837; 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 · 56422438