Molecule card · MolClass #33519
7976514
7976514: 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
- 7976514Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33519
- InChIKey
- VOFZKKYKBUGEQV-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1c(C)nn(c1(C))C(=O)N2CCOCC2
- Standard InChI
- InChI=1S/C12H17N3O3/c1-8-11(10(3)16)9(2)15(13-8)12(17)14-4-6-18-7-5-14/h4-7H2,1-3H3
- Stored Murcko scaffold
- n1cccn1[CH]N2CCOCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.047
- 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 · 7976514