Molecule card · MolClass #19997

1510

1510: 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: 19997
InChIKey: XVZUGHXHPQDORQ-OCDPCBSRSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)C(NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)NC3CCCN(C(=N)N)C3(O)
Standard InChI: InChI=1S/C23H37N9O5S/c24-22(25)31-11-8-16(9-12-31)19(30-38(36,37)14-15-5-2-1-3-6-15)20(34)28-13-18(33)29-17-7-4-10-32(21(17)35)23(26)27/h1-3,5-6,16-17,19,21,30,35H,4,7-14H2,(H3,24,25)(H3,26,27)(H,28,34)(H,29,33)/t17-,19?,21?/m0/s1
Stored Murcko scaffold: S(NC([CH]NC[CH]NC1CNCCC1)C2CCNCC2)Cc3ccccc3

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 239.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.664 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.494; 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 · 1510