Molecule card · MolClass #27276

46501288

46501288: 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: 46501288Antifungal Pump Inhibitors · compound_name
MolClass ID: 27276
InChIKey: XIWCDUHPYMOFIL-UHFFFAOYSA-N
Canonical SMILES: CC(C)=CCC=2C(=O)c3c(O)c4C=CC(C)(C)Oc4(cc3(OC=2(c1ccc(O)cc1(O))))
Standard InChI: InChI=1S/C25H24O6/c1-13(2)5-7-17-23(29)21-20(30-24(17)15-8-6-14(26)11-18(15)27)12-19-16(22(21)28)9-10-25(3,4)31-19/h5-6,8-12,26-28H,7H2,1-4H3
Stored Murcko scaffold: O1C(=C[CH]c2cc3C=CCOc3cc12)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.

SERICETIN DIACETATE#2385
3198649#16526
CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccccc4)oc13)C=CC(C)(C)O2#155605

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.878; 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 · 46501288