Molecule card · MolClass #13882
3187001
3187001: 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
- MolClass ID
- 13882
- InChIKey
- PTDPBUOUPDFPAU-LSYYVWMOSA-N
- Canonical SMILES
- CN(C)C(=O)C3(Cc1ccccc1)(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C28H29N5O4/c1-33(2)27(35)28(19-20-9-4-3-5-10-20)25(23-11-6-7-12-24(23)31-32-29)37-26(30-28)21-13-15-22(16-14-21)36-18-8-17-34/h3-7,9-16,25,34H,8,17-19H2,1-2H3/t25-,28-/m0/s1
- Stored Murcko scaffold
- N1=C(OC(c2ccccc2)C1Cc3ccccc3)c4ccccc4
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.
View all molecules with this 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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 499.562 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.519
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3187001