Molecule card · MolClass #28759
24820701
24820701: 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
- 24820701Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28759
- InChIKey
- ANQAPBLHXFJUMQ-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)c2cnn3c(ccnc23)c4ccncc4
- Standard InChI
- InChI=1S/C17H11FN4/c18-14-3-1-12(2-4-14)15-11-21-22-16(7-10-20-17(15)22)13-5-8-19-9-6-13/h1-11H
- Stored Murcko scaffold
- n1ccc(cc1)-c2ccnc3c(cnn32)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.335
- 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 · 24820701