Molecule card · MolClass #11964

3001896

3001896: 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: 11964
InChIKey: SDZRWUKZFQQKKV-NJXDYHGESA-N
Canonical SMILES: CC(=O)OC2C=CC(C)(O)C(=O)C(C)CC=CC3C(O)C(=C)C(C)C4C(Cc1ccccc1)NC(=O)C234
Standard InChI: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25?,26+,29-,30+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2N[CH]C34CC=CC[CH]CCC=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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.312; 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 · 3001896