Molecule card · MolClass #29148

47193824

47193824: 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: 47193824Antifungal Pump Inhibitors · compound_name
MolClass ID: 29148
InChIKey: XZQPIAHJDFQXNF-VXPIIVEXSA-N
Canonical SMILES: CCC4(CC)(C(=O)C=3C(C)N5C(=O)N(c1ccccc1)C(=O)N5(C2CC(CC(C(=O)OC)C4(C2=3))C(=O)OC))
Standard InChI: InChI=1S/C28H33N3O7/c1-6-28(7-2)22-18(25(34)38-5)13-16(24(33)37-4)14-19-21(22)20(23(28)32)15(3)30-26(35)29(27(36)31(19)30)17-11-9-8-10-12-17/h8-12,15-16,18-19,22H,6-7,13-14H2,1-5H3/t15-,16?,18+,19+,22?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)-n2cn3n(c2)C4C5=C([CH]CC5CCCC4)C3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.579 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.816; 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 · 47193824