Molecule card · MolClass #29178
24799804
24799804: 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
- 24799804Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29178
- InChIKey
- OFVDBGNOQGSRHF-JTQLQIEISA-N
- Canonical SMILES
- Cc2oc(nc2(CN1CCN(C)C(=O)C1(C)))c3cc(F)ccc3(F)
- Standard InChI
- InChI=1S/C17H19F2N3O2/c1-10-17(23)21(3)6-7-22(10)9-15-11(2)24-16(20-15)13-8-12(18)4-5-14(13)19/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1
- Stored Murcko scaffold
- [N]1[CH]CN(Cc2nc(oc2)-c3ccccc3)CC1
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
- 4
- 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
- 49.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.068
- 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 · 24799804