Molecule card · MolClass #14117

3068202

3068202: 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: 14117
InChIKey: HHRBRNSLVXZTHS-VAVYLYDRSA-N
Canonical SMILES: CN(C)C(=O)C2(CCC(=O)OC(C)(C)C)(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)
Standard InChI: InChI=1S/C29H37N5O6/c1-28(2,3)40-24(36)15-16-29(27(37)34(4)5)25(23-10-7-6-9-21(23)19-31-33-30)39-26(32-29)20-11-13-22(14-12-20)38-18-8-17-35/h6-7,9-14,25,35H,8,15-19H2,1-5H3/t25-,29-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1)c3ccccc3

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.

3556548#12092
3636107#12224
3186905#13879
3068186#13880
3068181#13881
3067564#13888
3187091#13891
3068237#13902
3068193#13907
3068280#13909
3187097#13916
3068325#13918
3068274#13921
3187194#13936
3068413#13940
3068416#13941
3187368#13943
3187372#13947
3068503#13962
3187451#13963

View all molecules with this scaffold →

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.802; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3068202