Molecule card · MolClass #12379

3652629

3652629: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12379
InChIKey: VZFDMCZJJQDZBD-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCNC(=O)c1ccc(cc1)NCc5cn(Cc4ccccc4(Cn3cc(CNc2ccc(cc2)C(=O)NCCCCCCC(=O)NO)nn3))nn5
Standard InChI: InChI=1S/C42H54N12O6/c55-39(49-59)13-5-1-3-9-23-43-41(57)31-15-19-35(20-16-31)45-25-37-29-53(51-47-37)27-33-11-7-8-12-34(33)28-54-30-38(48-52-54)26-46-36-21-17-32(18-22-36)42(58)44-24-10-4-2-6-14-40(56)50-60/h7-8,11-12,15-22,29-30,45-46,59-60H,1-6,9-10,13-14,23-28H2,(H,43,57)(H,44,58)(H,49,55)(H,50,56)
Stored Murcko scaffold: n1nn(cc1CNc2ccccc2)Cc3ccccc3Cn4nnc(c4)CNc5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 30; CDK 2.12 · 2026-08-19
Topological polar surface area: 242.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 822.957 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.516; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3652629