Structure of molecule 31299

Molecule card · MolClass #31299

46500113

46500113: 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
46500113Antifungal Pump Inhibitors · compound_name
MolClass ID
31299
InChIKey
LGSPJRCGMWDBGH-ZDUSSCGKSA-N
Canonical SMILES
COCCN2C(=O)NC(c1cccs1)C(C(C)=O)=C2(C)
Standard InChI
InChI=1S/C14H18N2O3S/c1-9-12(10(2)17)13(11-5-4-8-20-11)15-14(18)16(9)6-7-19-3/h4-5,8,13H,6-7H2,1-3H3,(H,15,18)/t13-/m0/s1
Stored Murcko scaffold
[N]1C=CC(N[CH]1)c2sccc2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
86.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
294.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.334
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 · 46500113