Molecule card · MolClass #29124
24818052
24818052: 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
- 24818052Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29124
- InChIKey
- DWFKDSGSZDRUKL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn2cc(CC(=O)O)nc2(c1)
- Standard InChI
- InChI=1S/C10H10N2O2/c1-7-2-3-12-6-8(5-10(13)14)11-9(12)4-7/h2-4,6H,5H2,1H3,(H,13,14)
- Stored Murcko scaffold
- n1ccn2ccccc12
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 190.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.261
- 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 · 24818052