Molecule card · MolClass #26798
24802801
24802801: 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
- 24802801Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26798
- InChIKey
- HMDZEAHDWNDDRP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C)n3CCc2cccc1c23
- Standard InChI
- InChI=1S/C12H13N/c1-8-9(2)13-7-6-10-4-3-5-11(8)12(10)13/h3-5H,6-7H2,1-2H3
- Stored Murcko scaffold
- c1cc2ccn3c2c(c1)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 4.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 171.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.742
- 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 · 24802801