Molecule card · MolClass #26512
51087870
51087870: 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
- 51087870Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26512
- InChIKey
- HDOHMNSIIBJFLB-NTCAYCPXSA-N
- Canonical SMILES
- CC1(C)(CC(O)=CC(C1)=NC2CCCCC2)
- Standard InChI
- InChI=1S/C14H23NO/c1-14(2)9-12(8-13(16)10-14)15-11-6-4-3-5-7-11/h8,11,16H,3-7,9-10H2,1-2H3/b15-12+
- Stored Murcko scaffold
- N(=C1C=CCCC1)C2CCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.397
- 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 · 51087870