Molecule card · MolClass #11990

3068276

3068276: 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: 11990
InChIKey: XEOFQQNEFSKVDY-SHQCIBLASA-N
Canonical SMILES: COC(=O)C3(Cc1ccccc1)(N=C(OC3(c2ccccc2))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C27H27NO5/c1-31-26(30)27(19-20-9-4-2-5-10-20)24(21-11-6-3-7-12-21)33-25(28-27)22-13-15-23(16-14-22)32-18-8-17-29/h2-7,9-16,24,29H,8,17-19H2,1H3/t24-,27-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1Cc3ccccc3)c4ccccc4

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.

3186896#13878
3187001#13882
3186996#13883
3186903#13885
3068197#13890
3186902#13901
3068269#13906
3187008#13908
3067614#13912
3187197#13915
3068323#13917
3187201#13919
3068361#13922
3187281#13923
3068406#13938
3187109#13939
3186992#13950
3187380#13953
3187295#13955
3068380#13959

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.279; 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.

BetaCell Transdifferentiation
Dataset #11 · 3068276