Molecule card · MolClass #29647

49647152

49647152: 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: 49647152Antifungal Pump Inhibitors · compound_name
MolClass ID: 29647
InChIKey: AFVRJNKLSSGWLF-SLEBQGDGSA-L
Canonical SMILES: CC(C)C1=CC(C(C)=CC1(=O))=C(c2cc(C(C)C)c(cc2(C))OP(=O)([O-])[O-])c3ccccc3(C(=O)O)
Standard InChI: InChI=1S/C28H31O7P/c1-15(2)21-13-23(17(5)11-25(21)29)27(19-9-7-8-10-20(19)28(30)31)24-14-22(16(3)4)26(12-18(24)6)35-36(32,33)34/h7-16H,1-6H3,(H,30,31)(H2,32,33,34)/p-2/b27-23+
Stored Murcko scaffold: c1ccc(cc1)C(=C2C=C[CH]C=C2)c3ccccc3

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.

569-61-9#3442
133502-50-8#7132
62902-12-9#7204
633-03-4#9042
2724411#10341
1028#11880
49670292#27430

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.522; 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 · 49647152