Molecule card · MolClass #26458

49647231

49647231: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 49647231Antifungal Pump Inhibitors · compound_name
MolClass ID: 26458
InChIKey: LCJGVSFMDQXVDC-ZEHGFQGMSA-N
Canonical SMILES: CC(=O)OC1CCC5(C)(C(C1)C(=O)CC4C6CCC3C(CN2CC(C)CCC2C3(C)(O))C6(CC45))
Standard InChI: InChI=1S/C29H45NO4/c1-16-5-8-27-29(4,33)23-7-6-19-20(22(23)15-30(27)14-16)12-24-21(19)13-26(32)25-11-18(34-17(2)31)9-10-28(24,25)3/h16,18-25,27,33H,5-15H2,1-4H3/t16-,18-,19+,20+,21-,22-,23+,24-,25+,27-,28+,29-/m0/s1
Stored Murcko scaffold: [CH]1CC2C3CCC4CC5N(CCCC5)CC4C3CC2C6CCCCC16

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.673 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.751; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49647231