Molecule card · MolClass #27526
7975527
7975527: 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
- 7975527Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27526
- InChIKey
- HEHMEOGDKHIDON-LICLKQGHSA-N
- Canonical SMILES
- CC2(C)(CC(=O)C(C=NCC1CCNCC1)=C(O)C2)
- Standard InChI
- InChI=1S/C15H24N2O2/c1-15(2)7-13(18)12(14(19)8-15)10-17-9-11-3-5-16-6-4-11/h10-11,16,18H,3-9H2,1-2H3/b17-10+
- Stored Murcko scaffold
- N(=CC=1[CH]CCCC1)CC2CCNCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.469
- 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 · 7975527