Molecule card · MolClass #23542
ZINC20466237
ZINC20466237: 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
- ZINC20466237Metabolite Likeness · compound_name
- MolClass ID
- 23542
- InChIKey
- RRBMJLMBKQNWRY-NCXNUKSQSA-N
- Canonical SMILES
- CC4CN(C(=O)CCC(=O)NC(C)C23(CC1CC(CC(C1)C2)C3))c5ccccc5(O4)
- Standard InChI
- InChI=1S/C25H34N2O3/c1-16-15-27(21-5-3-4-6-22(21)30-16)24(29)8-7-23(28)26-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h3-6,16-20H,7-15H2,1-2H3,(H,26,28)/t16-,17-,18?,19?,20?,25?/m0/s1
- Stored Murcko scaffold
- O1c2ccccc2N([CH]CC[CH]NCC34CC5CC(CC(C5)C3)C4)CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.887
- 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.
Metabolite Likeness
Dataset #15 · ZINC20466237