Molecule card · MolClass #11781

3215342

3215342: 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: 11781
InChIKey: IECFIQVBHQFLDL-HYARGMPZSA-N
Canonical SMILES: CCn2c3ccccc3(c1cc(ccc12)C=NNC(=O)CCCCC(=O)NO)
Standard InChI: InChI=1S/C21H24N4O3/c1-2-25-18-8-4-3-7-16(18)17-13-15(11-12-19(17)25)14-22-23-20(26)9-5-6-10-21(27)24-28/h3-4,7-8,11-14,28H,2,5-6,9-10H2,1H3,(H,23,26)(H,24,27)/b22-14+
Stored Murcko scaffold: c1ccc2c(c1)[nH]c3ccccc32

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.137; 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 · 3215342