Molecule card · MolClass #31369
17403341
17403341: 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
- 17403341Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31369
- InChIKey
- GGAVKHLSNMNBFF-UHFFFAOYSA-N
- Canonical SMILES
- N=C(CN1CCCC1(=O))NOC(=O)c2ccccc2Cl
- Standard InChI
- InChI=1S/C13H14ClN3O3/c14-10-5-2-1-4-9(10)13(19)20-16-11(15)8-17-7-3-6-12(17)18/h1-2,4-5H,3,6-8H2,(H2,15,16)
- Stored Murcko scaffold
- O([CH]c1ccccc1)N[CH]CN2[CH]CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.722 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.142
- 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 · 17403341