Structure of molecule 33904

Molecule card · MolClass #33904

24798495

24798495: 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
24798495Antifungal Pump Inhibitors · compound_name
MolClass ID
33904
InChIKey
IIYCRQACAWFTBP-UHFFFAOYSA-N
Canonical SMILES
CC(=O)NCCC(=O)N1CCCC(C1)C(=O)c2ccc4CCc3cccc2c34
Standard InChI
InChI=1S/C23H26N2O3/c1-15(26)24-12-11-21(27)25-13-3-5-18(14-25)23(28)20-10-9-17-8-7-16-4-2-6-19(20)22(16)17/h2,4,6,9-10,18H,3,5,7-8,11-14H2,1H3,(H,24,26)
Stored Murcko scaffold
[N]1CCCC([CH]c2ccc3c4c2cccc4CC3)C1

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.

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
66.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
378.465 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.667
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 · 24798495