Molecule card · MolClass #25922
862685
862685: 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
- 862685Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25922
- InChIKey
- RTPZQAQLMZEROC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))n4ncc2c4(ncn3c(C)nnc23)
- Standard InChI
- InChI=1S/C15H14N6/c1-9-4-5-12(6-10(9)2)21-14-13(7-17-21)15-19-18-11(3)20(15)8-16-14/h4-8H,1-3H3
- Stored Murcko scaffold
- n1nc2c3cnn(c3ncn2c1)-c4ccccc4
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.
- 862543#36511
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.069
- 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 · 862685