Molecule card · MolClass #12381

3652631

3652631: 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: 12381
InChIKey: SLIBTNYMVVSCLE-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCNC(=O)c1ccc(cc1)NCc3cn(Cc2ccccc2)nn3
Standard InChI: InChI=1S/C24H30N6O3/c31-23(28-33)10-6-1-2-7-15-25-24(32)20-11-13-21(14-12-20)26-16-22-18-30(29-27-22)17-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,26,33H,1-2,6-7,10,15-17H2,(H,25,32)(H,28,31)
Stored Murcko scaffold: n1nn(cc1CNc2ccccc2)Cc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.769; 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 · 3652631