Molecule card · MolClass #34511

26725525

26725525: 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: 26725525Antifungal Pump Inhibitors · compound_name
MolClass ID: 34511
InChIKey: MAWIFHIWFBKKPU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CCCC3=CC4=CC(=O)C(C)(OC(=O)c1cccs1)C(=O)C4(=CN3(c2ccc(cc2)OC))
Standard InChI: InChI=1S/C27H25NO7S/c1-27(35-26(32)22-7-5-13-36-22)23(29)15-17-14-19(6-4-8-24(30)34-3)28(16-21(17)25(27)31)18-9-11-20(33-2)12-10-18/h5,7,9-16H,4,6,8H2,1-3H3
Stored Murcko scaffold: O([CH]c1sccc1)C2[CH]C=C3C=CN(C=C3[CH]2)c4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.074; 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 · 26725525