Molecule card · MolClass #12257

3644430

3644430: 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: 12257
InChIKey: VTQGVLJZPVITEX-SJHOIFEDSA-N
Canonical SMILES: CC(=O)n6cc(C2CC(OCc1ccc(CO)cc1)OC(=C2)C(=O)N3CCN(CC3)Cc4ccccc4)c5ccccc56
Standard InChI: InChI=1S/C35H37N3O5/c1-25(40)38-22-31(30-9-5-6-10-32(30)38)29-19-33(43-34(20-29)42-24-28-13-11-27(23-39)12-14-28)35(41)37-17-15-36(16-18-37)21-26-7-3-2-4-8-26/h2-14,19,22,29,34,39H,15-18,20-21,23-24H2,1H3/t29-,34+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(c4c[nH]c5ccccc54)CC1OCc6ccccc6

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 579.687 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.309; 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 · 3644430