Molecule card · MolClass #28936

7975686

7975686: 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: 7975686Antifungal Pump Inhibitors · compound_name
MolClass ID: 28936
InChIKey: DIUVTWMGTCXFNH-UHFFFAOYSA-N
Canonical SMILES: CCCC13(CN2CC(CCC)(CN(C1)C2(C(O)C(O)C(O)CO))C3(=O))
Standard InChI: InChI=1S/C18H32N2O5/c1-3-5-17-8-19-10-18(6-4-2,16(17)25)11-20(9-17)15(19)14(24)13(23)12(22)7-21/h12-15,21-24H,3-11H2,1-2H3
Stored Murcko scaffold: [CH]1C2CN3CN(C2)CC1C3

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.

22413545#27548
24780388#39092
24805542#45958

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.212; 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 · 7975686