Molecule card · MolClass #29574
24811100
24811100: 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
- 24811100Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29574
- InChIKey
- SQXRRTYAKPUDDX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C3=NN=C(c2ccccc2)c4ncccc4(N3)
- Standard InChI
- InChI=1S/C19H14N4/c1-3-8-14(9-4-1)17-18-16(12-7-13-20-18)21-19(23-22-17)15-10-5-2-6-11-15/h1-13H,(H,21,23)
- Stored Murcko scaffold
- N=1N=C(c2ccccc2)c3ncccc3NC1c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.325
- 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 · 24811100