Molecule card · MolClass #23461
ZINC09251486
ZINC09251486: 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
- ZINC09251486Metabolite Likeness · compound_name
- MolClass ID
- 23461
- InChIKey
- BCMXHWGUCZRQMZ-NRFANRHFSA-N
- Canonical SMILES
- CCC(C(=O)NCCN(CC)c1ccccc1)N4c2ccccc2C3=NC(=O)C=C(C)N34
- Standard InChI
- InChI=1S/C25H29N5O2/c1-4-21(25(32)26-15-16-28(5-2)19-11-7-6-8-12-19)30-22-14-10-9-13-20(22)24-27-23(31)17-18(3)29(24)30/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,26,32)/t21-/m0/s1
- Stored Murcko scaffold
- N=1[CH]C=CN2C1c3ccccc3N2C[CH]NCCNc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.939
- 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 · ZINC09251486