Molecule card · MolClass #29550
4251057
4251057: 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
- 4251057Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29550
- InChIKey
- WRTMNELQRQQCOI-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4nnn(Cc1ccccc1)c4(N=CN3(c2ccccc2))
- Standard InChI
- InChI=1S/C17H13N5O/c23-17-15-16(18-12-21(17)14-9-5-2-6-10-14)22(20-19-15)11-13-7-3-1-4-8-13/h1-10,12H,11H2
- Stored Murcko scaffold
- n1nn(c2N=CN([CH]c12)c3ccccc3)Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.58
- 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 · 4251057