Structure of molecule 12801

Molecule card · MolClass #12801

1404939

1404939: 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
12801
InChIKey
ADBJRYXMRWOLKF-UHFFFAOYSA-N
Canonical SMILES
COc3ccccc3(NC(=O)CC1Nc2ccccc2(NC1(=O)))
Standard InChI
InChI=1S/C17H17N3O3/c1-23-15-9-5-4-8-13(15)19-16(21)10-14-17(22)20-12-7-3-2-6-11(12)18-14/h2-9,14,18H,10H2,1H3,(H,19,21)(H,20,22)
Stored Murcko scaffold
c1ccc(cc1)N[CH]CC2[CH]Nc3ccccc3N2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
79.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.336 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.535
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 · 1404939