Molecule card · MolClass #30760
26667349
26667349: 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
- 26667349Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30760
- InChIKey
- WSUOATOSPAHMLQ-UHFFFAOYSA-N
- Canonical SMILES
- CC2C(C)N(NC(=O)Cc1ccccc1)c3ccccc23
- Standard InChI
- InChI=1S/C18H20N2O/c1-13-14(2)20(17-11-7-6-10-16(13)17)19-18(21)12-15-8-4-3-5-9-15/h3-11,13-14H,12H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]NN2c3ccccc3CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.414
- 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 · 26667349