Molecule card · MolClass #23183

4858

4858: 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: 23183
InChIKey: IFZNRMMNIPIRFG-RPLLCQBOSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(C(=O)N2CCCC2(C(=O)NCc1ccc(N)nc1))C(C3CCCCC3)C4CCCCC4
Standard InChI: InChI=1S/C31H49N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h16-17,19,22-24,26-27H,4-15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CC(C3CCCCC3)C4CCCCC4)CCC2

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.

1092#19581
1132#19621
3273#21686

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.753 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.714; 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 · 4858