Molecule card · MolClass #32110
22413517
22413517: 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
- 22413517Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32110
- InChIKey
- HTIGSSGSZAXRQE-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=NNCC23(CC(=O)N(c1ccc(cc1)Br)C2(=O))
- Standard InChI
- InChI=1S/C14H12BrN3O4/c1-22-12(20)11-14(7-16-17-11)6-10(19)18(13(14)21)9-4-2-8(15)3-5-9/h2-5,16H,6-7H2,1H3
- Stored Murcko scaffold
- N1=CC2([CH]N([CH]C2)c3ccccc3)CN1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.065
- 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 · 22413517