Molecule card · MolClass #14074

3186575

3186575: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14074
InChIKey: CJZLTBVSBKAXEI-LXANVCGNSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccccc1C4OC(=NC4(CCS(=O)(=O)c2ccccc2)(C(=O)NCCN3CCOCC3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C33H38N6O7S/c34-38-37-29-10-5-4-9-28(29)30-33(15-24-47(42,43)27-7-2-1-3-8-27,32(41)35-16-17-39-18-22-44-23-19-39)36-31(46-30)25-11-13-26(14-12-25)45-21-6-20-40/h1-5,7-14,30,40H,6,15-24H2,(H,35,41)/t30-,33-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]NCCN3CCOCC3)CCSc4ccccc4)c5ccccc5

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.

3636055#12220
3636197#12227
3186904#13876
3187454#13966
3187547#14000

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 662.758 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.588; 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 · 3186575