Molecule card · MolClass #29706
4240959
4240959: 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
- 4240959Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29706
- InChIKey
- CFTXYRYNAWICDE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)Cn1cc2CCCCc2(n1)
- Standard InChI
- InChI=1S/C9H12N2O2/c12-9(13)6-11-5-7-3-1-2-4-8(7)10-11/h5H,1-4,6H2,(H,12,13)
- Stored Murcko scaffold
- n1[nH]cc2c1CCCC2
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 180.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.914
- 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 · 4240959