Molecule card · MolClass #31948
17401791
17401791: 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
- 17401791Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31948
- InChIKey
- ANFGFBGFAXCROQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CN=C(c1ccc(cc1)Br)c4oc2ccccc2c4(N3)
- Standard InChI
- InChI=1S/C17H11BrN2O2/c18-11-7-5-10(6-8-11)15-17-16(20-14(21)9-19-15)12-3-1-2-4-13(12)22-17/h1-8H,9H2,(H,20,21)
- Stored Murcko scaffold
- N1=C(c2ccccc2)c3oc4ccccc4c3N[CH]C1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 54.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.236
- 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 · 17401791