Molecule card · MolClass #13985

3187535

3187535: 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: 13985
InChIKey: DDRJCSJFVDXUQP-SEKMWPPWSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)NCC(O)CO)
Standard InChI: InChI=1S/C29H38N2O8/c1-28(2,3)39-24(35)14-15-29(27(36)30-18-22(34)19-33)25(20-8-5-4-6-9-20)38-26(31-29)21-10-12-23(13-11-21)37-17-7-16-32/h4-6,8-13,22,25,32-34H,7,14-19H2,1-3H3,(H,30,36)/t22?,25-,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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.599; 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 · 3187535