Molecule card · MolClass #19919

1430

1430: 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: 19919
InChIKey: DDWMFVRLSGMQCQ-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc5c(c2)OCC(=O)N5(Cc4cc3ccc(cc3n4(C))C(=N)N)
Standard InChI: InChI=1S/C26H30N6O3/c1-16(27)31-9-7-20(8-10-31)35-21-5-6-22-24(13-21)34-15-25(33)32(22)14-19-11-17-3-4-18(26(28)29)12-23(17)30(19)2/h3-6,11-13,20,27H,7-10,14-15H2,1-2H3,(H3,28,29)
Stored Murcko scaffold: O1c2cc(OC3CCNCC3)ccc2N([CH]C1)Cc4cc5ccccc5[nH]4

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.

1408#19897

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.891; 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.

Thrombin Molecule Binding
Dataset #14 · 1430