Molecule card · MolClass #32444
14736434
14736434: 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
- 14736434Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32444
- InChIKey
- YURMHQVMAHPAHE-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN(C(=O)c2ccccc12)c3cc(ccc3[N+](=O)[O-])N4CCNCC4
- Standard InChI
- InChI=1S/C19H19N5O3/c1-13-15-4-2-3-5-16(15)19(25)23(21-13)18-12-14(6-7-17(18)24(26)27)22-10-8-20-9-11-22/h2-7,12,20H,8-11H2,1H3
- Stored Murcko scaffold
- N1=Cc2ccccc2[CH]N1c3cccc(c3)N4CCNCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.238
- 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 · 14736434