Molecule card · MolClass #27682

46501253

46501253: 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: 46501253Antifungal Pump Inhibitors · compound_name
MolClass ID: 27682
InChIKey: SWJLTKXURNHVHE-SGAXEVNMSA-N
Canonical SMILES: CCC(C)C=C(C)C=CC1=CC=2C(=CO1)C(=O)C(C)(OC(C)=O)C(=O)C=2Cl
Standard InChI: InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21-/m0/s1
Stored Murcko scaffold: O1C=CC2=C[CH]C[CH]C2=C1

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.

46500162#27488
46500242#31884

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.858 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.367; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 46501253