Molecule card · MolClass #32572
26664273
26664273: 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
- 26664273Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32572
- InChIKey
- BQBNRUUEFJVRMO-UHFFFAOYSA-N
- Canonical SMILES
- CCC(CNc2cc(cc1cccnc12)OC)NC3CCCCC3
- Standard InChI
- InChI=1S/C20H29N3O/c1-3-16(23-17-9-5-4-6-10-17)14-22-19-13-18(24-2)12-15-8-7-11-21-20(15)19/h7-8,11-13,16-17,22-23H,3-6,9-10,14H2,1-2H3
- Stored Murcko scaffold
- n1cccc2cccc(NCCNC3CCCCC3)c12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.946
- 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 · 26664273