Molecule card · MolClass #29322
26662438
26662438: 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
- 26662438Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29322
- InChIKey
- SDCFSFHWBKMEQP-UHFFFAOYSA-N
- Canonical SMILES
- c1cc[n+](cc1)Cc3nc2ccccn2c3Br
- Standard InChI
- InChI=1S/C13H11BrN3/c14-13-11(10-16-7-3-1-4-8-16)15-12-6-2-5-9-17(12)13/h1-9H,10H2/q+1
- Stored Murcko scaffold
- n1c2ccccn2cc1C[n+]3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.151 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.738
- 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 · 26662438