Molecule card · MolClass #29585

26732198

26732198: 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: 26732198Antifungal Pump Inhibitors · compound_name
MolClass ID: 29585
InChIKey: WEVFNJTXQBIJHL-CMKODMSKSA-N
Canonical SMILES: CC34(CCC=CC4(C(c1ccoc1)N(Cc2ccccc2)C3(=O)))
Standard InChI: InChI=1S/C20H21NO2/c1-20-11-6-5-9-17(20)18(16-10-12-23-14-16)21(19(20)22)13-15-7-3-2-4-8-15/h2-5,7-10,12,14,17-18H,6,11,13H2,1H3/t17-,18-,20+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2N([CH]C3CCC=CC32)Cc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.064; 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 · 26732198