Molecule card · MolClass #25899
7975651
7975651: 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
- 7975651Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25899
- InChIKey
- YDHRIITUKRMOGQ-UHFFFAOYSA-N
- Canonical SMILES
- CC23(CCCCC3(=NC(c1ccc(cc1)Br)N2(O)))
- Standard InChI
- InChI=1S/C14H17BrN2O/c1-14-9-3-2-4-12(14)16-13(17(14)18)10-5-7-11(15)8-6-10/h5-8,13,18H,2-4,9H2,1H3
- Stored Murcko scaffold
- N1=C2CCCCC2NC1c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.237
- 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 · 7975651