Molecule card · MolClass #34028
49643495
49643495: 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
- 49643495Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34028
- InChIKey
- NGYOHRVZSJQSMX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2nc3NCCCn3(c2(cc1(C)))
- Standard InChI
- InChI=1S/C12H15N3/c1-8-6-10-11(7-9(8)2)15-5-3-4-13-12(15)14-10/h6-7H,3-5H2,1-2H3,(H,13,14)
- Stored Murcko scaffold
- n1c2ccccc2n3c1NCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.962
- 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 · 49643495