Molecule card · MolClass #26888
862647
862647: 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
- 862647Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26888
- InChIKey
- DZKXHZLHRCIBHX-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC=CC3=NC(N(C(=O)c1ccco1)N23)=S
- Standard InChI
- InChI=1S/C12H9N3O2S/c1-8-4-2-6-10-13-12(18)15(14(8)10)11(16)9-5-3-7-17-9/h2-7H,1H3
- Stored Murcko scaffold
- N=1[CH]N([CH]c2occc2)N3C=CC=CC13
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.
- ZINC00539219#23859
- 14729710#35814
- 863537#36032
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.007
- 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 · 862647