Molecule card · MolClass #27996
859923
859923: 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
- 859923Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27996
- InChIKey
- MTIWZONHYYTCFT-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(CC(C)(C)N1)NC(=O)C2=COC(=O)C(=C2)Br)
- Standard InChI
- InChI=1S/C15H21BrN2O3/c1-14(2)6-10(7-15(3,4)18-14)17-12(19)9-5-11(16)13(20)21-8-9/h5,8,10,18H,6-7H2,1-4H3,(H,17,19)
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]NC2CCNCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.405
- 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 · 859923