Molecule card · MolClass #33481

49647652

49647652: 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: 49647652Antifungal Pump Inhibitors · compound_name
MolClass ID: 33481
InChIKey: VBFWCPMYEUWENW-ULJCCLEBSA-N
Canonical SMILES: CC24(CCC(=O)CC4(CCC1C3CCC(OC(=O)CCC(=O)NC(CCSC)C(=O)O)C3(C)(CCC12)))
Standard InChI: InChI=1S/C28H43NO6S/c1-27-13-10-18(30)16-17(27)4-5-19-20-6-7-23(28(20,2)14-11-21(19)27)35-25(32)9-8-24(31)29-22(26(33)34)12-15-36-3/h17,19-23H,4-16H2,1-3H3,(H,29,31)(H,33,34)/t17-,19-,20-,21-,22?,23?,27-,28-/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
49646721#31651
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.711 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.111; 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 · 49647652