Molecule card · MolClass #19916

1427

1427: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19916
InChIKey: PHDWMIRCMOIKBY-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc5c(c2)OCC(=O)N5(Cc3cccc(c3)c4cccc(c4)C(=N)N)
Standard InChI: InChI=1S/C29H31N5O3/c1-19(30)33-12-10-24(11-13-33)37-25-8-9-26-27(16-25)36-18-28(35)34(26)17-20-4-2-5-21(14-20)22-6-3-7-23(15-22)29(31)32/h2-9,14-16,24,30H,10-13,17-18H2,1H3,(H3,31,32)
Stored Murcko scaffold: O1c2cc(OC3CCNCC3)ccc2N([CH]C1)Cc4cccc(c4)-c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.364; 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.

Thrombin Molecule Binding
Dataset #14 · 1427