Molecule card · MolClass #29846
3714558
3714558: 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
- 3714558Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29846
- InChIKey
- UYESYBCZQZJRPB-UHFFFAOYSA-N
- Canonical SMILES
- Cc6nn(c1ccccc1)c7N=C3N(c2ccccc2S3)C5(C(=O)Nc4ccccc45)c67
- Standard InChI
- InChI=1S/C25H17N5OS/c1-15-21-22(30(28-15)16-9-3-2-4-10-16)27-24-29(19-13-7-8-14-20(19)32-24)25(21)17-11-5-6-12-18(17)26-23(25)31/h2-14H,1H3,(H,26,31)
- Stored Murcko scaffold
- n1cc2c(N=C3Sc4ccccc4N3C52[CH]Nc6ccccc65)n1-c7ccccc7
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.072
- 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 · 3714558