Molecule card · MolClass #31651

49646721

49646721: 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: 49646721Antifungal Pump Inhibitors · compound_name
MolClass ID: 31651
InChIKey: KLRNMIUKAXHHFS-PBTUIDMCSA-M
Canonical SMILES: CC24(CCC(=O)CC4(CCC1C3CCC(C(=O)COC(=O)CCC(=O)[O-])C3(C)(CCC12)))
Standard InChI: InChI=1S/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/p-1/t15-,17-,18-,19-,20+,24-,25-/m0/s1
Stored Murcko scaffold: [CH]1CCC2C(C1)CCC3C4CCCC4CCC23

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.

58-19-5#3013
79243-67-7#6985
58-19-5#9031
49647652#33481
85149160#34005
26719703#39512
CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C#155835

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.281; 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 · 49646721