Molecule card · MolClass #27750
26661451
26661451: 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
- 26661451Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27750
- InChIKey
- MWKOPWFJYCNEMT-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(C2(C)(CCC3(C(=O)NNc1ccccc1)(C(=O)C2(=O))))
- Standard InChI
- InChI=1S/C17H20N2O3/c1-15(2)16(3)9-10-17(15,13(21)12(16)20)14(22)19-18-11-7-5-4-6-8-11/h4-8,18H,9-10H2,1-3H3,(H,19,22)
- Stored Murcko scaffold
- c1ccc(cc1)NN[CH]C23[CH][CH]C(CC2)C3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.945
- 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 · 26661451