Molecule card · MolClass #33194
17386850
17386850: 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
- 17386850Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33194
- InChIKey
- WXFXGTNDFBIOQB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)N5C(N)=C(C#N)C3(C(=O)N(C)c2ccccc23)C=4C(=O)CC(C)(C)CC=45
- Standard InChI
- InChI=1S/C27H25ClN4O2/c1-15-9-10-16(11-19(15)28)32-21-12-26(2,3)13-22(33)23(21)27(18(14-29)24(32)30)17-7-5-6-8-20(17)31(4)25(27)34/h5-11H,12-13,30H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH]C2(C=CN(c3ccccc3)C4=C2[CH]CCC4)c5ccccc15
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.967 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.673
- 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 · 17386850