Molecule card · MolClass #12269

3650156

3650156: 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: 12269
InChIKey: IHMSSRWLBCXOBD-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(C(=O)C1CCCCO1)c3NC5C(Oc23)C(C)C(=O)C(N)C5(C(=O)C4CCCCO4)
Standard InChI: InChI=1S/C26H28N2O6/c1-13-9-10-15(23(30)16-7-3-5-11-32-16)20-25(13)34-26-14(2)22(29)19(27)18(21(26)28-20)24(31)17-8-4-6-12-33-17/h9-10,16-17H,3-8,11-12,27H2,1-2H3
Stored Murcko scaffold: N=1c2c(Oc3cccc([CH]C4OCCCC4)c13)cccc2[CH]C5OCCCC5

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.618; 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 · 3650156