Structure of molecule 30214

Molecule card · MolClass #30214

26731355

26731355: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
26731355Antifungal Pump Inhibitors · compound_name
CD 02543Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
30214
InChIKey
NTMXTSMAUQTNMD-KEBDBYFISA-N
Canonical SMILES
COc1cc(ccc1(O))C=NNC(NC2CC3CC2C4C=CCC34)=S
Standard InChI
InChI=1S/C19H23N3O2S/c1-24-18-7-11(5-6-17(18)23)10-20-22-19(25)21-16-9-12-8-15(16)14-4-2-3-13(12)14/h2,4-7,10,12-16,23H,3,8-9H2,1H3,(H2,21,22,25)/b20-10+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]NC2CC3CC2C4C=CCC43

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
97.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.472 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.488
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 · 26731355

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · CD 02543