Molecule card · MolClass #33785
24818848
24818848: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24818848Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33785
- InChIKey
- YAEWIFKURNNDKX-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN3C(=O)c4cnn(C)c4(CC3(c2(cc1(OC))))
- Standard InChI
- InChI=1S/C17H19N3O3/c1-19-13-8-14-11-7-16(23-3)15(22-2)6-10(11)4-5-20(14)17(21)12(13)9-18-19/h6-7,9,14H,4-5,8H2,1-3H3
- Stored Murcko scaffold
- n1cc2[CH]N3CCc4ccccc4C3Cc2[nH]1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.452
- 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 · 24818848