Molecule card · MolClass #12094

3556564

3556564: 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: 12094
InChIKey: VLEZNPUOWVYYJU-RFGUZVAMSA-N
Canonical SMILES: CC2COC(=O)C(CCC=CCC(CC(=O)N(CCOC(=O)NCCCCCC(=O)NO)Cc1ccccc1)C(=O)N2)NC(=O)OCC4c5ccccc5(c3ccccc34)
Standard InChI: InChI=1S/C45H55N5O10/c1-31-29-59-43(54)39(48-45(56)60-30-38-36-20-12-10-18-34(36)35-19-11-13-21-37(35)38)22-8-3-7-17-33(42(53)47-31)27-41(52)50(28-32-15-5-2-6-16-32)25-26-58-44(55)46-24-14-4-9-23-40(51)49-57/h2-3,5-7,10-13,15-16,18-21,31,33,38-39,57H,4,8-9,14,17,22-30H2,1H3,(H,46,55)(H,47,53)(H,48,56)(H,49,51)/b7-3+/t31-,33+,39-/m0/s1
Stored Murcko scaffold: [N]([CH]CC1[CH]NCCO[CH]C(N[CH]OCC2c3ccccc3-c4ccccc42)CCC=CC1)Cc5ccccc5

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 201.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 825.947 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.845; 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 · 3556564