Molecule card · MolClass #12354

3652534

3652534: 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: 12354
InChIKey: GYZPTJUDMIRNBW-LBPRGKRZSA-N
Canonical SMILES: CCOC(=O)C(Cc1ccccc1)NC(=O)Cn2cc(nn2)C(=O)NO
Standard InChI: InChI=1S/C16H19N5O5/c1-2-26-16(24)12(8-11-6-4-3-5-7-11)17-14(22)10-21-9-13(18-20-21)15(23)19-25/h3-7,9,12,25H,2,8,10H2,1H3,(H,17,22)(H,19,23)/t12-/m0/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]NCCc2ccccc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.334; 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 · 3652534