Molecule card · MolClass #13880

3068186

3068186: 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: 13880
InChIKey: DVTCPUDRQJPMGI-UGKGYDQZSA-N
Canonical SMILES: C=CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)O)
Standard InChI: InChI=1S/C22H23NO5/c1-2-13-22(21(25)26)19(16-7-4-3-5-8-16)28-20(23-22)17-9-11-18(12-10-17)27-15-6-14-24/h2-5,7-12,19,24H,1,6,13-15H2,(H,25,26)/t19-,22-/m0/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
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
3187533#13982

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.655; 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 · 3068186