Structure of molecule 11968

Molecule card · MolClass #11968

1907777

1907777: 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
11968
InChIKey
KOZFSFOOLUUIGY-FYCNXDEQSA-N
Canonical SMILES
COC(=O)C8(O)(CC4OC8(C)(n7c1ccccc1c6c2CNC(=O)c2c5c3ccccc3n4c5c67))
Standard InChI
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27-/m0/s1
Stored Murcko scaffold
O1C2n3c4ccccc4c5c6[CH]NCc6c7c8ccccc8n(c7c53)C1CC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
94.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
467.474 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.915
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • BetaCell Transdifferentiation

    Dataset #11 · 1907777