Molecule card · MolClass #29809
22412733
22412733: 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
- 22412733Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29809
- InChIKey
- YKSLVXUPCZDIFI-RAXLEYEMSA-N
- Canonical SMILES
- O=C(NN=C2CC1C=CCC12)c3ccco3
- Standard InChI
- InChI=1S/C12H12N2O2/c15-12(11-5-2-6-16-11)14-13-10-7-8-3-1-4-9(8)10/h1-3,5-6,8-9H,4,7H2,(H,14,15)/b13-10-
- Stored Murcko scaffold
- N(N[CH]c1occc1)=C2CC3C=CCC23
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
- 3
- 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
- 54.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.479
- 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 · 22412733