Molecule card · MolClass #16526

3198649

3198649: 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: 16526
InChIKey: LSQXCBMBEAHLQO-UHFFFAOYSA-N
Canonical SMILES: COC2C(=O)c3c(OC)c4C=CC(C)(C)Oc4(c(CC=C(C)C)c3(OC2(c1ccccc1)))
Standard InChI: InChI=1S/C27H28O5/c1-16(2)12-13-18-23-19(14-15-27(3,4)32-23)24(29-5)20-21(28)26(30-6)22(31-25(18)20)17-10-8-7-9-11-17/h7-12,14-15H,13H2,1-6H3
Stored Murcko scaffold: O1C(=C[CH]c2cc3C=CCOc3cc12)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.

SERICETIN DIACETATE#2385
46501288#27276
CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccccc4)oc13)C=CC(C)(C)O2#155605

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.345; 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 · 3198649