Molecule card · MolClass #14100

3068666

3068666: 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: 14100
InChIKey: HHXMXZBQDAAFPC-WNJJXGMVSA-N
Canonical SMILES: CN(C)C(=O)C3(CCS(=O)(=O)c1ccccc1)(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C29H31N5O6S/c1-34(2)28(36)29(17-20-41(37,38)23-9-4-3-5-10-23)26(24-11-6-7-12-25(24)32-33-30)40-27(31-29)21-13-15-22(16-14-21)39-19-8-18-35/h3-7,9-16,26,35H,8,17-20H2,1-2H3/t26-,29-/m0/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
3068229#13900
3187447#13961
3187452#13964
3068560#13986
3187543#13995
3187546#13998
3186307#14013
3186372#14031
3068113#14077
3186655#14089
3186738#14098

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.654 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.277; 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 · 3068666