Molecule card · MolClass #12265

3650144

3650144: 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: 12265
InChIKey: SPCXKCOSHIWESN-JXMROGBWSA-N
Canonical SMILES: CCCC(C)=CCc1c(O)c2C(=O)OCc2(c(C)c1(OC))
Standard InChI: InChI=1S/C17H22O4/c1-5-6-10(2)7-8-12-15(18)14-13(9-21-17(14)19)11(3)16(12)20-4/h7,18H,5-6,8-9H2,1-4H3/b10-7+
Stored Murcko scaffold: O1[CH]c2ccccc2C1

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.

Mycophenolic acid#1708
24280-93-1#6082
3024428#17993
22414536#29762
22401921#29909
26728333#32550
846888#32580
14742698#42091
17431814#43609
22412082#44474
844705#47759
14736795#48577
COc1cc2c(cc1OC)C(=O)OC2#155675

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.406; 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 · 3650144