Molecule card · MolClass #13301

1919120

1919120: 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: 13301
InChIKey: QVZMMRIPHKIRSY-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)Nc4cccc3ccccc34)Nc6cccc5ccccc56
Standard InChI: InChI=1S/C35H28N4O2/c40-34(38-32-13-5-9-26-7-1-3-11-30(26)32)36-28-19-15-24(16-20-28)23-25-17-21-29(22-18-25)37-35(41)39-33-14-6-10-27-8-2-4-12-31(27)33/h1-22H,23H2,(H2,36,38,40)(H2,37,39,41)
Stored Murcko scaffold: c1ccc2c(c1)cccc2N[CH]Nc3ccc(cc3)Cc4ccc(cc4)N[CH]Nc5cccc6ccccc65

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.625; 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.

Xenopus Actin Polymerization
Dataset #12 · 1919120