Molecule card · MolClass #12815

1915818

1915818: 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: 12815
InChIKey: DRTKTDQTTOPSAQ-UHFFFAOYSA-N
Canonical SMILES: CC7CC(NC(=O)C23(CC1CC(CC(C1)C2)C3))C(OC(=O)C56(CC4CC(CC(C4)C5)C6))C(C)N7
Standard InChI: InChI=1S/C29H38N2O3/c1-16-3-24(31-26(32)28-10-18-4-19(11-28)6-20(5-18)12-28)25(17(2)30-16)34-27(33)29-13-21-7-22(14-29)9-23(8-21)15-29/h3,18-23H,4-15H2,1-2H3,(H,30,31,32)
Stored Murcko scaffold: n1ccc(N[CH]C23CC4CC(CC(C4)C2)C3)c(O[CH]C56CC7CC(CC(C7)C5)C6)c1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.821; 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.

Xenopus Actin Polymerization
Dataset #12 · 1915818