Molecule card · MolClass #33545
14731551
14731551: 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
- 14731551Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33545
- InChIKey
- HFNNVTDQJNQXSX-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC=1CCCC=1C(=O)N3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C14H14N2O2/c17-13-11-7-4-8-12(11)15-14(18)16(13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,18)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]NC3=C([CH]2)CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.202
- 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 · 14731551