Structure of molecule 12292

Molecule card · MolClass #12292

3652091

3652091: 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
12292
InChIKey
LMMOVJRZFJKXBY-SYBRLPANSA-N
Canonical SMILES
CC(=O)n5cc(C2CC(OCc1ccc(cc1)COC(=O)NCCCCCC(=O)NO)OC(=C2)C(=O)N3CCOCC3)c4ccccc45
Standard InChI
InChI=1S/C35H42N4O9/c1-24(40)39-21-29(28-7-4-5-8-30(28)39)27-19-31(34(42)38-15-17-45-18-16-38)48-33(20-27)46-22-25-10-12-26(13-11-25)23-47-35(43)36-14-6-2-3-9-32(41)37-44/h4-5,7-8,10-13,19,21,27,33,44H,2-3,6,9,14-18,20,22-23H2,1H3,(H,36,43)(H,37,41)/t27-,33+/m1/s1
Stored Murcko scaffold
O1C([CH]N2CCOCC2)=CC(c3c[nH]c4ccccc43)CC1OCc5ccccc5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
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
157.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
662.731 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.414
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 · 3652091