Molecule card · MolClass #13892
3186898
3186898: 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
- 13892
- InChIKey
- DTITVOFEZSABMO-SHQCIBLASA-N
- Canonical SMILES
- C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCCCC4)
- Standard InChI
- InChI=1S/C27H31N5O4/c1-2-15-27(26(34)32-16-6-3-7-17-32)24(22-9-4-5-10-23(22)30-31-28)36-25(29-27)20-11-13-21(14-12-20)35-19-8-18-33/h2,4-5,9-14,24,33H,1,3,6-8,15-19H2/t24-,27-/m1/s1
- Stored Murcko scaffold
- N1=C(OC(c2ccccc2)C1[CH]N3CCCCC3)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.
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
- 489.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.499
- 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 · 3186898