Molecule card · MolClass #32421
4245276
4245276: 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
- 4245276Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32421
- InChIKey
- ROTMHQLXSBSDJI-UHFFFAOYSA-N
- Canonical SMILES
- O=C6C=C(N1CCN(CC1)C34(CC2CC(CC(C2)C3)C4))C5(CCCCC5)O6
- Standard InChI
- InChI=1S/C23H34N2O2/c26-21-13-20(23(27-21)4-2-1-3-5-23)24-6-8-25(9-7-24)22-14-17-10-18(15-22)12-19(11-17)16-22/h13,17-19H,1-12,14-16H2
- Stored Murcko scaffold
- O1[CH]C=C(N2CCN(CC2)C34CC5CC(CC(C5)C3)C4)C16CCCCC6
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.731
- 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 · 4245276