Molecule card · MolClass #12300

3652185

3652185: 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: 12300
InChIKey: SSPPPVIWLAVJMD-VPYPWEPUSA-N
Canonical SMILES: CCOC3OC(=CC(c1ccc2OCOc2(c1))C3(CCCOC(=O)NCCCCCC(=O)NO))C(=O)N4CCOCC4
Standard InChI: InChI=1S/C29H41N3O10/c1-2-38-28-21(7-6-14-39-29(35)30-11-5-3-4-8-26(33)31-36)22(20-9-10-23-24(17-20)41-19-40-23)18-25(42-28)27(34)32-12-15-37-16-13-32/h9-10,17-18,21-22,28,36H,2-8,11-16,19H2,1H3,(H,30,35)(H,31,33)/t21-,22-,28-/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCOCC2)=CC(c3ccc4OCOc4c3)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.

2022577#11585
3652052#12281
3652104#12296

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: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 591.651 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.156; 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 · 3652185