Molecule card · MolClass #12084

3553009

3553009: 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: 12084
InChIKey: TWGVRODUQZPDPE-VCHYOVAHSA-N
Canonical SMILES: ONC(=O)c1cccc(c1)C(=O)NN=Cc2ccc3OCCOc3(c2)
Standard InChI: InChI=1S/C17H15N3O5/c21-16(12-2-1-3-13(9-12)17(22)20-23)19-18-10-11-4-5-14-15(8-11)25-7-6-24-14/h1-5,8-10,23H,6-7H2,(H,19,21)(H,20,22)/b18-10+
Stored Murcko scaffold: N(=Cc1ccc2OCCOc2c1)N[CH]c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.445; 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 · 3553009