Molecule card · MolClass #12278

3652014

3652014: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12278
InChIKey: KTSLOBLNQBFPHA-JYFHCDHNSA-N
Canonical SMILES: CC(C)(C)C2CC(OCc1ccc(cc1)COC(=O)NCCCCCC(=O)NO)OC(=C2)C(=O)N3CCOCC3
Standard InChI: InChI=1S/C29H43N3O8/c1-29(2,3)23-17-24(27(34)32-13-15-37-16-14-32)40-26(18-23)38-19-21-8-10-22(11-9-21)20-39-28(35)30-12-6-4-5-7-25(33)31-36/h8-11,17,23,26,36H,4-7,12-16,18-20H2,1-3H3,(H,30,35)(H,31,33)/t23-,26+/m0/s1
Stored Murcko scaffold: O1CCN([CH]C=2OC(OCc3ccccc3)CCC2)CC1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.667; 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 · 3652014