Molecule card · MolClass #32003
7973117
7973117: 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
- 7973117Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32003
- InChIKey
- IGXWWAQCTOAHLC-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C(O)(CC(=O)c1ccccn1)c2cc(ccc23)Br
- Standard InChI
- InChI=1S/C16H13BrN2O3/c1-19-13-6-5-10(17)8-11(13)16(22,15(19)21)9-14(20)12-4-2-3-7-18-12/h2-8,22H,9H2,1H3
- Stored Murcko scaffold
- n1ccccc1[CH]CC2[CH][N]c3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.037
- 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 · 7973117