Molecule card · MolClass #25835
14746512
14746512: 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
- 14746512Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25835
- InChIKey
- CZAUXUVWLIAIIP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc[n+]3CCCc2cccc1c23
- Standard InChI
- InChI=1S/C13H14N/c1-10-7-9-14-8-3-5-11-4-2-6-12(10)13(11)14/h2,4,6-7,9H,3,5,8H2,1H3/q+1
- Stored Murcko scaffold
- c1cc2ccc[n+]3c2c(c1)CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.237
- 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 · 14746512