Molecule card · MolClass #27811
24782410
24782410: 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
- 24782410Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27811
- InChIKey
- OBJLTEKIKVHAMD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(N)cccc1n2cccc2
- Standard InChI
- InChI=1S/C11H12N2/c1-9-10(12)5-4-6-11(9)13-7-2-3-8-13/h2-8H,12H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2cccc2
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
- 1
- 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
- 30.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 172.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.098
- 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 · 24782410