Molecule card · MolClass #13881

3068181

3068181: 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: 13881
InChIKey: JVIULNDEKBDDQT-REWPJTCUSA-N
Canonical SMILES: C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)OC)
Standard InChI: InChI=1S/C23H24N4O5/c1-3-13-23(22(29)30-2)20(18-7-4-5-8-19(18)26-27-24)32-21(25-23)16-9-11-17(12-10-16)31-15-6-14-28/h3-5,7-12,20,28H,1,6,13-15H2,2H3/t20-,23-/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
3068186#13880
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.024; 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 · 3068181