Molecule card · MolClass #1828
Heliotrine
Heliotrine: 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
- HeliotrineFlucanozole Synergizer · compound_name
- MolClass ID
- 1828
- InChIKey
- LMFKRLGHEKVMNT-GVCFFYALSA-N
- Canonical SMILES
- COC(C)C(O)(C(C)C)C(=O)OCC1=CCN2CCC(O)C12
- Standard InChI
- InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16?/m1/s1
- Stored Murcko scaffold
- C1=CC2N(C1)CCC2
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.
- 6029-82-9#3105
- 303-34-4#5986
- 480-85-3#7232
- 10285-07-1#7385
- COC(C)C(O)(C(C)C)C(=O)OCC1=CCN2CCC(O)C21#155030
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.313
- 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.
Flucanozole Synergizer
Dataset #3 · Heliotrine