Molecule card · MolClass #29953
26667377
26667377: 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
- 26667377Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29953
- InChIKey
- DTBLQALZPPHQDX-UHFFFAOYSA-N
- Canonical SMILES
- CCCN1CN=C(NC1)Nc2nc3ccccc3(o2)
- Standard InChI
- InChI=1S/C13H17N5O/c1-2-7-18-8-14-12(15-9-18)17-13-16-10-5-3-4-6-11(10)19-13/h3-6H,2,7-9H2,1H3,(H2,14,15,16,17)
- Stored Murcko scaffold
- n1c(oc2ccccc12)NC3=NCNCN3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.023
- 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 · 26667377