Molecule card · MolClass #12377

3652620

3652620: 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: 12377
InChIKey: SMZZVOQIZCZKJX-UHFFFAOYSA-N
Canonical SMILES: COc4cc5CCN(CC1CC(OC(O1)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO)c3ccccc3)Cc5(cc4(OC))
Standard InChI: InChI=1S/C36H45N3O7/c1-43-32-20-27-18-19-39(23-28(27)21-33(32)44-2)24-30-22-31(25-10-6-5-7-11-25)46-36(45-30)26-14-16-29(17-15-26)37-34(40)12-8-3-4-9-13-35(41)38-42/h5-7,10-11,14-17,20-21,30-31,36,42H,3-4,8-9,12-13,18-19,22-24H2,1-2H3,(H,37,40)(H,38,41)
Stored Murcko scaffold: O1C(OC(CN2Cc3ccccc3CC2)CC1c4ccccc4)c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 631.76 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.35; 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 · 3652620