Molecule card · MolClass #33654

51088090

51088090: 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: 51088090Antifungal Pump Inhibitors · compound_name
MolClass ID: 33654
InChIKey: ZIMABCIUAPLOFJ-CBUXHAPBSA-N
Canonical SMILES: COC(=O)C5(Cc1ccccc1)(NC(c2ccc(cc2)c3cc(cs3)C(C)=O)C4C(=O)N(C)C(=O)C45)
Standard InChI: InChI=1S/C28H26N2O5S/c1-16(31)20-13-21(36-15-20)18-9-11-19(12-10-18)24-22-23(26(33)30(2)25(22)32)28(29-24,27(34)35-3)14-17-7-5-4-6-8-17/h4-13,15,22-24,29H,14H2,1-3H3/t22-,23-,24-,28-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C([CH]1)C(NC2c3ccc(cc3)-c4sccc4)Cc5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.287; 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 · 51088090