Molecule card · MolClass #23895
ZINC21689354
ZINC21689354: 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
- ZINC21689354Metabolite Likeness · compound_name
- MolClass ID
- 23895
- InChIKey
- XHCOADSQFOFVQU-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc(CN1CCN(CC1)C(=O)CC2CCCC2)sc3C(=O)N(C)C
- Standard InChI
- InChI=1S/C19H30N4O2S/c1-14-18(19(25)21(2)3)26-16(20-14)13-22-8-10-23(11-9-22)17(24)12-15-6-4-5-7-15/h15H,4-13H2,1-3H3
- Stored Murcko scaffold
- n1ccsc1CN2CCN([CH]CC3CCCC3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.26
- 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 · ZINC21689354