Molecule card · MolClass #19491

1002

1002: 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: 19491
InChIKey: DXFJLEXWZBCHSJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1cc(cc(c1)OC(C)C)NC(=O)c2ccc3cc(ccc3(c2))C(=N)N
Standard InChI: InChI=1S/C24H27N3O3/c1-14(2)29-21-11-20(12-22(13-21)30-15(3)4)27-24(28)19-8-6-16-9-18(23(25)26)7-5-17(16)10-19/h5-15H,1-4H3,(H3,25,26)(H,27,28)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc3ccccc3c2

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.

996#19485
1000#19489
1006#19495
1713#20187
2488#20929
2512#20953
4501#22843

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.465; 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 · 1002