Molecule card · MolClass #13574

1921683

1921683: 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: 13574
InChIKey: DDOQPJADAIXFGV-AFUMVMLFSA-N
Canonical SMILES: Oc5ccc1cc(ccc1c5(C=Nc2ccc(cc2)c4nc3ccccc3s4))[N+](=O)[O-]
Standard InChI: InChI=1S/C24H15N3O3S/c28-22-12-7-16-13-18(27(29)30)10-11-19(16)20(22)14-25-17-8-5-15(6-9-17)24-26-21-3-1-2-4-23(21)31-24/h1-14,28H/b25-14+
Stored Murcko scaffold: N(=Cc1cccc2ccccc12)c3ccc(cc3)-c4nc5ccccc5s4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.865; 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.

Xenopus Actin Polymerization
Dataset #12 · 1921683