Molecule card · MolClass #29812
49648487
49648487: 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
- 49648487Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29812
- InChIKey
- VSPNEBKSSDLUQM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2ccc3OCCCc3(n2)
- Standard InChI
- InChI=1S/C14H13NO/c1-2-5-11(6-3-1)12-8-9-14-13(15-12)7-4-10-16-14/h1-3,5-6,8-9H,4,7,10H2
- Stored Murcko scaffold
- n1c(ccc2OCCCc12)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.007
- 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 · 49648487