Molecule card · MolClass #29522
24831706
24831706: 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
- 24831706Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29522
- InChIKey
- YYRGWZYZEGFSPL-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=C(C)N2C(=O)c3ccc(cc3(N=C2(C=1(C#N))))Cl
- Standard InChI
- InChI=1S/C15H10ClN3O/c1-8-5-9(2)19-14(12(8)7-17)18-13-6-10(16)3-4-11(13)15(19)20/h3-6H,1-2H3
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N3C=CC=CC13
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.
- 112022-09-0#6097
- 14737913#39420
- 844305#40747
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.143
- 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 · 24831706