Molecule card · MolClass #35016
17511114
17511114: 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
- 17511114Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35016
- InChIKey
- NMJGZBDETNIMOZ-SFQUDFHCSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)C=C3C(=O)NC(=O)N(Cc2ccco2)C3(=O)
- Standard InChI
- InChI=1S/C20H21N3O4/c1-3-22(4-2)15-9-7-14(8-10-15)12-17-18(24)21-20(26)23(19(17)25)13-16-6-5-11-27-16/h5-12H,3-4,13H2,1-2H3,(H,21,24,26)/b17-12+
- Stored Murcko scaffold
- o1cccc1CN2[CH]N[CH]C(=Cc3ccccc3)[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.296
- 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 · 17511114