Molecule card · MolClass #13886

3068189

3068189: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 13886
InChIKey: CZXRBJRJULBOTM-LEAFIULHSA-N
Canonical SMILES: NC(=O)C3(CCS(=O)(=O)c1ccccc1)(N=C(OC3(c2ccccc2(CN=[N+]=[N-])))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C28H29N5O6S/c29-27(35)28(15-18-40(36,37)23-8-2-1-3-9-23)25(24-10-5-4-7-21(24)19-31-33-30)39-26(32-28)20-11-13-22(14-12-20)38-17-6-16-34/h1-5,7-14,25,34H,6,15-19H2,(H2,29,35)/t25-,28-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1CCSc3ccccc3)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.

3187188#11991
3636051#12218
3636116#12225
3187003#13884
3068229#13900
3187447#13961
3187452#13964
3068560#13986
3187543#13995
3187546#13998
3186307#14013
3186372#14031
3068113#14077
3186655#14089
3186738#14098
3068666#14100

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.249; 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 · 3068189