Molecule card · MolClass #34191

56320994

56320994: 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: 56320994Antifungal Pump Inhibitors · compound_name
MolClass ID: 34191
InChIKey: SQMKOECXBHDBOE-BILGYAHESA-N
Canonical SMILES: CCN3C(=O)C4C(c1ccc(cc1)c2cccc(c2)Cl)N5CCCCC5(C(=O)OC)(C4(C3(=O)))
Standard InChI: InChI=1S/C26H27ClN2O4/c1-3-28-23(30)20-21(24(28)31)26(25(32)33-2)13-4-5-14-29(26)22(20)17-11-9-16(10-12-17)18-7-6-8-19(27)15-18/h6-12,15,20-22H,3-5,13-14H2,1-2H3/t20-,21-,22-,26+/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C([CH]1)C3N(CCCC3)C2c4ccc(cc4)-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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.957 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.71; 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 · 56320994