Molecule card · MolClass #31177
24837506
24837506: 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
- 24837506Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31177
- InChIKey
- GFCBLSAWLKMKSK-UHFFFAOYSA-N
- Canonical SMILES
- CC=3N=C1c4ccccc4(C(O)=C1C(c2cccnc2)C=3(C#N))
- Standard InChI
- InChI=1S/C19H13N3O/c1-11-15(9-20)16(12-5-4-8-21-10-12)17-18(22-11)13-6-2-3-7-14(13)19(17)23/h2-8,10,16,23H,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=CN=C3c4ccccc4C=C32
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
- 4
- 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
- 69.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.067
- 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 · 24837506