Molecule card · MolClass #11692

3214256

3214256: 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: 11692
InChIKey: YDNAPPSWNFTCFY-PCLIKHOPSA-N
Canonical SMILES: O=C(CCCCCC(=O)Nc1ccccc1(O))NN=Cc3c(O)ccc2ccccc23
Standard InChI: InChI=1S/C24H25N3O4/c28-21-15-14-17-8-4-5-9-18(17)19(21)16-25-27-24(31)13-3-1-2-12-23(30)26-20-10-6-7-11-22(20)29/h4-11,14-16,28-29H,1-3,12-13H2,(H,26,30)(H,27,31)/b25-16+
Stored Murcko scaffold: N(=Cc1cccc2ccccc12)N[CH]CCCCC[CH]Nc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.442; 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 · 3214256