Structure of molecule 12248

Molecule card · MolClass #12248

3640484

3640484: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24779760Mitochondrial Fusion · compound_name
MolClass ID
12248
InChIKey
PWLGCENYRZNTDP-JOMNFKBKSA-N
Canonical SMILES
OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccc5OCOc5(c4))C6CCCCC6
Standard InChI
InChI=1S/C32H40N2O6/c35-20-23-6-8-24(9-7-23)21-37-31-18-27(26-4-2-1-3-5-26)17-30(40-31)32(36)34-14-12-33(13-15-34)19-25-10-11-28-29(16-25)39-22-38-28/h6-11,16-17,26-27,31,35H,1-5,12-15,18-22H2/t27-,31+/m1/s1
Stored Murcko scaffold
O1c2ccc(cc2OC1)CN3CCN([CH]C=4OC(OCc5ccccc5)CC(C4)C6CCCCC6)CC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
80.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
548.671 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.08
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 · 3640484

  • Mitochondrial Fusion

    Dataset #19 · 24779760