Molecule card · MolClass #14153

3068180

3068180: 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: 14153
InChIKey: IHYHSHHGQALIAC-DHIFEGFHSA-N
Canonical SMILES: COCCCNC(=O)C2(CCC(=O)OC(C)(C)C)(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)
Standard InChI: InChI=1S/C31H41N5O7/c1-30(2,3)43-26(38)15-16-31(29(39)33-17-7-19-40-4)27(25-10-6-5-9-23(25)21-34-36-32)42-28(35-31)22-11-13-24(14-12-22)41-20-8-18-37/h5-6,9-14,27,37H,7-8,15-21H2,1-4H3,(H,33,39)/t27-,31-/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
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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 595.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.828; 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 · 3068180