Molecule card · MolClass #25714
14744763
14744763: 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
- 14744763Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25714
- InChIKey
- VBSXFPPJVMRWRR-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc[n+](cc1)C2=Nc3ccccc3([N-]C2(=C(C#N)C#N))
- Standard InChI
- InChI=1S/C18H13N5/c1-2-13-7-9-23(10-8-13)18-17(14(11-19)12-20)21-15-5-3-4-6-16(15)22-18/h3-10H,2H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2[N-][CH]C1[n+]3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 63.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.343
- 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 · 14744763