Molecule card · MolClass #27027
14727622
14727622: 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
- 14727622Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27027
- InChIKey
- MFMGOTGYGAUBDA-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccnc(n1)Sc2ncccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H6N4O3S/c14-7-3-5-11-9(12-7)17-8-6(13(15)16)2-1-4-10-8/h1-5H,(H,11,12,14)
- Stored Murcko scaffold
- n1cccnc1Sc2ncccc2
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.
- 14729919#46289
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
- 127.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.064
- 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 · 14727622