Molecule card · MolClass #27170
26657701
26657701: 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
- 26657701Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27170
- InChIKey
- ICAAARZPNMZRHO-UHFFFAOYSA-N
- Canonical SMILES
- N#C[C-](C#N)c1nc4ccccc4(nc1[n+]2cccc(c2)NC(=O)c3ccccc3)
- Standard InChI
- InChI=1S/C23H14N6O/c24-13-17(14-25)21-22(28-20-11-5-4-10-19(20)27-21)29-12-6-9-18(15-29)26-23(30)16-7-2-1-3-8-16/h1-12,15H,(H,26,30)
- Stored Murcko scaffold
- n1cc(nc2ccccc12)-[n+]3cccc(c3)N[CH]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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.714
- 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 · 26657701