Molecule card · MolClass #34712
24785678
24785678: 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
- 24785678Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34712
- InChIKey
- CWGMWBNFAXOQQG-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)N4C(=O)c2ccccc2N(CC(=O)NCc3ccco3)C4(=O)
- Standard InChI
- InChI=1S/C23H21N3O4/c1-2-16-9-11-17(12-10-16)26-22(28)19-7-3-4-8-20(19)25(23(26)29)15-21(27)24-14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,24,27)
- Stored Murcko scaffold
- o1cccc1CN[CH]CN2[CH]N([CH]c3ccccc32)c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.811
- 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 · 24785678