Molecule card · MolClass #21505

3087

3087: 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: 21505
InChIKey: MZMSGGBRLFYWOG-QOOKETHRSA-N
Canonical SMILES: CCC(C)C(N)C(=O)N2C3CCCCC3(CC2(C(=O)NCc1ccc(cc1)C(=N)N))
Standard InChI: InChI=1S/C23H35N5O2/c1-3-14(2)20(24)23(30)28-18-7-5-4-6-17(18)12-19(28)22(29)27-13-15-8-10-16(11-9-15)21(25)26/h8-11,14,17-20H,3-7,12-13,24H2,1-2H3,(H3,25,26)(H,27,29)/t14-,17-,18-,19-,20+/m0/s1
Stored Murcko scaffold: [N]1C([CH]NCc2ccccc2)CC3CCCCC13

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.

3105#21523
3129#21547
4364#22713

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.943; 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 · 3087