Molecule card · MolClass #34041
24790710
24790710: 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
- 24790710Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34041
- InChIKey
- NRXSYNMDOZXGQH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN1CCOCC1)c3c(c2c(F)cccc2s3)Cl
- Standard InChI
- InChI=1S/C13H12ClFN2O2S/c14-11-10-8(15)2-1-3-9(10)20-12(11)13(18)16-17-4-6-19-7-5-17/h1-3H,4-7H2,(H,16,18)
- Stored Murcko scaffold
- O1CCN(N[CH]c2sc3ccccc3c2)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.764 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.946
- 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 · 24790710