Molecule card · MolClass #12159

3622700

3622700: 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: 12159
InChIKey: QEVKUVCFFQNHHH-NUVKNUJKSA-N
Canonical SMILES: COCC3C(OC(=O)CCC=CCCC(=O)N3(Cc1ccc(cc1)C=NNC(=O)c2cccc(c2)OCCCCCC(=O)NO))c4ccccc4
Standard InChI: InChI=1S/C39H46N4O8/c1-49-28-34-38(31-13-6-4-7-14-31)51-37(46)19-10-3-2-9-18-36(45)43(34)27-30-22-20-29(21-23-30)26-40-41-39(47)32-15-12-16-33(25-32)50-24-11-5-8-17-35(44)42-48/h2-4,6-7,12-16,20-23,25-26,34,38,48H,5,8-11,17-19,24,27-28H2,1H3,(H,41,47)(H,42,44)/b3-2+,40-26+/t34-,38-/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
3622472#12120
3622581#12136
3622623#12145
3622634#12147
3622638#12148
3622678#12156
3622710#12160
3622712#12161

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 698.806 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.842; 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 · 3622700