Molecule card · MolClass #28952

47193822

47193822: 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: 47193822Antifungal Pump Inhibitors · compound_name
MolClass ID: 28952
InChIKey: UHRCMMBFSZZAIF-QSKXHXPESA-N
Canonical SMILES: CCC3(CC)(C(=O)C=2C(C)C4C(=O)NC(=O)C4(C1CC(=CC(C(=O)OC)C3(C1=2))C(=O)OC))
Standard InChI: InChI=1S/C24H29NO7/c1-6-24(7-2)18-13(23(30)32-5)9-11(22(29)31-4)8-12-16(18)14(19(24)26)10(3)15-17(12)21(28)25-20(15)27/h9-10,12-13,15,17-18H,6-8H2,1-5H3,(H,25,27,28)/t10-,12+,13+,15-,17+,18?/m0/s1
Stored Murcko scaffold: C1=CCC2C3=C([CH]CC3C1)CC4[CH]N[CH]C42

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.095; 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 · 47193822