Structure of molecule 29620

Molecule card · MolClass #29620

26658400

26658400: 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
26658400Antifungal Pump Inhibitors · compound_name
MolClass ID
29620
InChIKey
IIHKAHBOILFNBK-YBFXNURJSA-N
Canonical SMILES
COc1ccc(cc1)N=Cc3c(O)c2ccccc2n3(C(C)=O)
Standard InChI
InChI=1S/C18H16N2O3/c1-12(21)20-16-6-4-3-5-15(16)18(22)17(20)11-19-13-7-9-14(23-2)10-8-13/h3-11,22H,1-2H3/b19-11+
Stored Murcko scaffold
N(=CC=1[N]c2ccccc2C1)c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
63.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.332 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.747
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 · 26658400