Molecule card · MolClass #13900

3068229

3068229: 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: 13900
InChIKey: FKPHRNWQOOCRBT-SHQCIBLASA-N
Canonical SMILES: [N-]=[N+]=Nc1ccccc1C3OC(=NC3(CCS(=O)(=O)c2ccccc2)(C(=O)O))c4ccc(cc4)OCCCO
Standard InChI: InChI=1S/C27H26N4O7S/c28-31-30-23-10-5-4-9-22(23)24-27(26(33)34,15-18-39(35,36)21-7-2-1-3-8-21)29-25(38-24)19-11-13-20(14-12-19)37-17-6-16-32/h1-5,7-14,24,32H,6,15-18H2,(H,33,34)/t24-,27-/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
3068189#13886
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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.585 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.345; 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 · 3068229