Molecule card · MolClass #32322
24834885
24834885: 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
- 24834885Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32322
- InChIKey
- BVHBLKMOIIUOBU-BMRADRMJSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)C(=O)NN=C3CC2CC=CC23
- Standard InChI
- InChI=1S/C16H18N2O/c1-10-6-7-13(11(2)8-10)16(19)18-17-15-9-12-4-3-5-14(12)15/h3,5-8,12,14H,4,9H2,1-2H3,(H,18,19)/b17-15+
- Stored Murcko scaffold
- N(N[CH]c1ccccc1)=C2CC3CC=CC23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.767
- 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 · 24834885