Molecule card · MolClass #32528

49713877

49713877: 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: 49713877Antifungal Pump Inhibitors · compound_name
MolClass ID: 32528
InChIKey: JYHZRXJCSQBKCO-OZQHCQBDSA-N
Canonical SMILES: COC(=O)CN3C(=O)C4C(c1ccc(C)o1)N5C(=O)CN(CC2CC2)C(=O)C5(C)(C4(C3(=O)))
Standard InChI: InChI=1S/C22H25N3O7/c1-11-4-7-13(32-11)18-16-17(20(29)24(19(16)28)10-15(27)31-3)22(2)21(30)23(8-12-5-6-12)9-14(26)25(18)22/h4,7,12,16-18H,5-6,8-10H2,1-3H3/t16-,17-,18-,22-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]N(C[CH]N3C(c4occc4)C2[CH]1)CC5CC5

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: 9; 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: 117.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.48; 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 · 49713877