Molecule card · MolClass #27284
846029
846029: 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
- 846029Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27284
- InChIKey
- JUBMMBDNPNELAP-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CNC(=O)c3c(N1)nc2CCCn23
- Standard InChI
- InChI=1S/C9H10N4O2/c14-6-4-10-9(15)7-8(12-6)11-5-2-1-3-13(5)7/h1-4H2,(H,10,15)(H,12,14)
- Stored Murcko scaffold
- n1c2N[CH]CN[CH]c2n3c1CCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.132
- 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 · 846029