Molecule card · MolClass #34683
24795347
24795347: 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
- 24795347Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34683
- InChIKey
- AQIQTUMNNCTEHO-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(NC(N3(CCN1CCc2ccccc2(C1)))=S)
- Standard InChI
- InChI=1S/C19H19N3OS/c23-18-16-7-3-4-8-17(16)20-19(24)22(18)12-11-21-10-9-14-5-1-2-6-15(14)13-21/h1-8H,9-13H2,(H,20,24)
- Stored Murcko scaffold
- c1ccc2N[CH]N([CH]c2c1)CCN3Cc4ccccc4CC3
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
- 4
- 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
- 67.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.924
- 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 · 24795347