Molecule card · MolClass #24908
3389-0850
3389-0850: 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
- 3389-0850Compound aggregation · compound_name
- MolClass ID
- 24908
- InChIKey
- PVGRJOUXXQJOCY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2C(C)CC(c1ccccc12)N(C(=O)CN3C(=O)c4ccccc4(C3(=O)))c5ccccc5
- Standard InChI
- InChI=1S/C28H25N3O4/c1-18-16-25(23-14-8-9-15-24(23)30(18)19(2)32)31(20-10-4-3-5-11-20)26(33)17-29-27(34)21-12-6-7-13-22(21)28(29)35/h3-15,18,25H,16-17H2,1-2H3
- Stored Murcko scaffold
- [N]1c2ccccc2C(N([CH]Cn3cc4ccccc4c3)c5ccccc5)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.831
- 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.
Compound aggregation
Dataset #16 · 3389-0850