Molecule card · MolClass #26796

49648781

49648781: 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: 49648781Antifungal Pump Inhibitors · compound_name
MolClass ID: 26796
InChIKey: RDPOODRUMBKGIJ-MKPZGSCWSA-N
Canonical SMILES: CC=C(C)C(=O)OC1C3C(=C)C(=O)OC3(CC2(C)(C(O)CCC(C)(O)C12))
Standard InChI: InChI=1S/C20H28O6/c1-6-10(2)17(22)26-15-14-11(3)18(23)25-12(14)9-19(4)13(21)7-8-20(5,24)16(15)19/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6+/t12-,13+,14+,15-,16?,19-,20+/m0/s1
Stored Murcko scaffold: O1[CH][CH]C2CC3CCCCC3CC12

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.892; 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 · 49648781