Molecule card · MolClass #12120

3622472

3622472: 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: 12120
InChIKey: XWDGARMBYMVLGK-IJWZMBIRSA-N
Canonical SMILES: ONC(=O)c1ccc(cc1)C(=O)NN=Cc2ccc(cc2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI: InChI=1S/C32H32N4O6/c37-29-10-6-1-2-7-11-30(38)42-28(25-8-4-3-5-9-25)22-36(29)21-24-14-12-23(13-15-24)20-33-34-31(39)26-16-18-27(19-17-26)32(40)35-41/h1-5,8-9,12-20,28,41H,6-7,10-11,21-22H2,(H,34,39)(H,35,40)/b2-1+,33-20+/t28-/m0/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]c4ccccc4

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.

3622458#12114
3622462#12116
3622581#12136
3622623#12145
3622634#12147
3622638#12148
3622678#12156
3622700#12159
3622710#12160
3622712#12161

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.081; 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 · 3622472