Molecule card · MolClass #12033

2329

2329: 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: 12033
InChIKey: WWZMXEIBZCEIFB-BNTGGEEQSA-N
Canonical SMILES: C=C(C)C67(CC(C)C45(OC(Cc1ccccc1)(OC6(C5(C=C(COC(=O)Cc2ccc(O)cc2)CC3(O)(C(=O)C(C)=CC34))))O7))
Standard InChI: InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35?,36-/m1/s1
Stored Murcko scaffold: O([CH]Cc1ccccc1)CC2=CC3C4OC5(OC4CCC3(O5)C6C=C[CH]C6C2)Cc7ccccc7

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 598.683 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.129; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 2329