Structure of molecule 12004

Molecule card · MolClass #12004

2153

2153: 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
12004
InChIKey
DLEDLHFNQDHEOJ-WNRHQEOASA-N
Canonical SMILES
C=C(C)C47(OC2(OC7(C5C6OC6(CO)(C(O)C1(O)(C(=O)C(C)=CC1C5(O2)(C(C)C4(OC(=O)C=CC=Cc3ccccc3))))))c8ccccc8)
Standard InChI
InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28?,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1
Stored Murcko scaffold
O([CH]C=CC=Cc1ccccc1)C2CC34OC5(OC2C(O5)C4C6OC6CC7[CH]C=CC73)c8ccccc8

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
144.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
654.704 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.975
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 · 2153