Molecule card · MolClass #29070
7978168
7978168: 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
- 7978168Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29070
- InChIKey
- KYIFWUUWPAIDTB-CNHKJKLMSA-N
- Canonical SMILES
- Cc1ccc(cc1)Sc3oc(C=Nn2cnnc2)cc3Br
- Standard InChI
- InChI=1S/C14H11BrN4OS/c1-10-2-4-12(5-3-10)21-14-13(15)6-11(20-14)7-18-19-8-16-17-9-19/h2-9H,1H3/b18-7+
- Stored Murcko scaffold
- n1ncn(N=Cc2oc(Sc3ccccc3)cc2)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.233 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 · 7978168