Molecule card · MolClass #12352

3652532

3652532: 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: 12352
InChIKey: PFIFOEXQNDLAEZ-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)c4cn(CC(=O)N1CCC3(CC1)(C(=O)NCN3(c2ccccc2)))nn4
Standard InChI: InChI=1S/C18H21N7O4/c26-15(11-24-10-14(20-22-24)16(27)21-29)23-8-6-18(7-9-23)17(28)19-12-25(18)13-4-2-1-3-5-13/h1-5,10,29H,6-9,11-12H2,(H,19,28)(H,21,27)
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCC3([CH]NCN3c4ccccc4)CC2

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: 6; 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: 132.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.092; 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 · 3652532