Molecule card · MolClass #26882

26657813

26657813: 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: 26657813Antifungal Pump Inhibitors · compound_name
MolClass ID: 26882
InChIKey: WHVXMJOXKCTZQN-CGTFTFIYSA-N
Canonical SMILES: CC=CC=CC(=O)C1=C(O)C2(C)(C(=O)C(C)(O)C1C(C2(C(=O)C=CC=CC))C3(C)(OC(O)=C(C)C3(=O)))
Standard InChI: InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-14,19-21,32-33,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+/t19-,20-,21-,26-,27?,28+/m1/s1
Stored Murcko scaffold: O1C=C[CH]C1C2CC3C=CC2C[CH]3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.909; 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 · 26657813