Molecule card · MolClass #29615
22412847
22412847: 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
- 22412847Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29615
- InChIKey
- WMFPWFUGAKYJDY-XMHGGMMESA-N
- Canonical SMILES
- CCC(=NO)C3=C(O)C=1CCCCC=1N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C18H20N2O3/c1-2-14(19-23)16-17(21)13-10-6-7-11-15(13)20(18(16)22)12-8-4-3-5-9-12/h3-5,8-9,21,23H,2,6-7,10-11H2,1H3/b19-14+
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=CC3=C2CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.599
- 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 · 22412847