Molecule card · MolClass #26689
14723875
14723875: 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
- 14723875Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26689
- InChIKey
- UCEGDYDPOSBUTP-UHFFFAOYSA-N
- Canonical SMILES
- CN2N=C(N=C1C(=O)N(C)C(=O)N=C12)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C13H10ClN5O2/c1-18-12(20)9-11(16-13(18)21)19(2)17-10(15-9)7-3-5-8(14)6-4-7/h3-6H,1-2H3
- Stored Murcko scaffold
- n1cnc2NN=C(N=c2c1)c3ccccc3
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.
- 647501#11094
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.704 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.595
- 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 · 14723875