Molecule card · MolClass #26498
89854528
89854528: 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
- 89854528Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26498
- InChIKey
- DTXDPQNYUXTNFS-MNOVXSKESA-N
- Canonical SMILES
- O=C2c3ccccc3(NC1C=CCC1N2(O))
- Standard InChI
- InChI=1S/C12H12N2O2/c15-12-8-4-1-2-5-9(8)13-10-6-3-7-11(10)14(12)16/h1-6,10-11,13,16H,7H2/t10-,11+/m1/s1
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2NC3C=CCC13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.436
- 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 · 89854528