Molecule card · MolClass #12036

3199795

3199795: 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: 12036
InChIKey: UKQNIEMKORIOQM-KRQHZRJMSA-N
Canonical SMILES: CC2CC=CC3C(O)C(=C)C(C)C4C(Cc1ccccc1)NC(=O)C34(C(O)C=CC(C)(O)C2)
Standard InChI: InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+
Stored Murcko scaffold: c1ccc(cc1)CC2N[CH]C34CC=CCCCCC=CC4C[CH]CC23

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.642; 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 · 3199795