Molecule card · MolClass #28999
846578
846578: 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
- 846578Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28999
- InChIKey
- SSBOTAFCKSQJTL-UHFFFAOYSA-N
- Canonical SMILES
- CCc1c(O)nc2cc(C)nn2(c1(C))
- Standard InChI
- InChI=1S/C10H13N3O/c1-4-8-7(3)13-9(11-10(8)14)5-6(2)12-13/h5H,4H2,1-3H3,(H,11,14)
- Stored Murcko scaffold
- n1cccn2nccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 50.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 191.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.047
- 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 · 846578