Structure of molecule 30841

Molecule card · MolClass #30841

46500545

46500545: 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
46500545Antifungal Pump Inhibitors · compound_name
MolClass ID
30841
InChIKey
RBMLINUVZGGVIR-WBMJQRKESA-N
Canonical SMILES
COC(=O)N2C(C)C=CC2(Cc1ccccc1)(C(=O)OC)
Standard InChI
InChI=1S/C16H19NO4/c1-12-9-10-16(14(18)20-2,17(12)15(19)21-3)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3/t12-,16+/m1/s1
Stored Murcko scaffold
[N]1CC=CC1Cc2ccccc2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
55.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
289.327 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.466
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 · 46500545