Molecule card · MolClass #28391
3714915
3714915: 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
- 3714915Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28391
- InChIKey
- NJTISXILIPNLNX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1cc(ccc1n2c3ccccc3)N4C=CC(=O)C=C4
- Standard InChI
- InChI=1S/C19H15N3O/c1-14-20-18-13-16(21-11-9-17(23)10-12-21)7-8-19(18)22(14)15-5-3-2-4-6-15/h2-13H,1H3
- Stored Murcko scaffold
- n1cn(-c2ccccc2)c3ccc(cc13)N4C=C[CH]C=C4
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.
- 1395295#16984
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.704
- 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 · 3714915