Molecule card · MolClass #12335

3652410

3652410: 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: 12335
InChIKey: RLDUIKGBSNEJNV-UHFFFAOYSA-N
Canonical SMILES: COc3cc4nc(nc(OC1CCN(CC1)Cc2ccccc2)c4(cc3(OC)))N5CCCN(C)CC5
Standard InChI: InChI=1S/C28H37N5O3/c1-31-12-7-13-33(17-16-31)28-29-24-19-26(35-3)25(34-2)18-23(24)27(30-28)36-22-10-14-32(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3
Stored Murcko scaffold: n1c(nc2ccccc2c1OC3CCN(Cc4ccccc4)CC3)N5CCNCCC5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.209; 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 · 3652410