Molecule card · MolClass #12038

3199899

3199899: 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: 12038
InChIKey: BMVYERDNLNLZPE-GRQCBIRASA-N
Canonical SMILES: CC=CC2OC(O)(CC(OC1CC(O)C(OC(N)=O)C(C)O1)C2(C))C(C)C(O)C(C)C=3OC(=O)C(=CC(C)=CC(C)C(O)C(CC)C(O)C(C)CC(C)=CC=CC=3(OC))OC
Standard InChI: InChI=1S/C46H73NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-34,37-41,43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15-,24-17-,25-20-,36-21+,42-35+/t26-,27-,28+,29-,30-,31?,32+,33?,34+,37+,38?,39+,40?,41+,43?,46+/m0/s1
Stored Murcko scaffold: O1[CH]C=CC=CCCCCCCC=CC=CC=C1CCCC2OCCC(OC3OCCCC3)C2

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 225.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 864.072 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.104; 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 · 3199899