Molecule card · MolClass #31015

87334256

87334256: 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: 87334256Antifungal Pump Inhibitors · compound_name
MolClass ID: 31015
InChIKey: WLLOAMLICPWKSE-BWUJXXCWSA-N
Canonical SMILES: CC1CC=CC5C1C(=O)N(Cc2ccccc2)C5(c4cccc(C#Cc3ccccc3)c4)
Standard InChI: InChI=1S/C30H27NO/c1-22-10-8-17-27-28(22)30(32)31(21-25-13-6-3-7-14-25)29(27)26-16-9-15-24(20-26)19-18-23-11-4-2-5-12-23/h2-9,11-17,20,22,27-29H,10,21H2,1H3/t22-,27-,28+,29+/m1/s1
Stored Murcko scaffold: C(#Cc1cccc(c1)C2N([CH]C3CCC=CC32)Cc4ccccc4)c5ccccc5

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: 20.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.329; 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 · 87334256