Molecule card · MolClass #12793

1915705

1915705: 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: 12793
InChIKey: ZYIOSWHEUSUREC-RPCRKUJJSA-N
Canonical SMILES: CC1(C)(CC(=NO)C4C(C1)NC2CC(C)(C)CC(=NO)C2C4(c3cccc(c3)[N+](=O)[O-]))
Standard InChI: InChI=1S/C23H26N4O4/c1-22(2)9-15-20(17(11-22)25-28)19(13-6-5-7-14(8-13)27(30)31)21-16(24-15)10-23(3,4)12-18(21)26-29/h5-8,28-29H,9-12H2,1-4H3/b25-17+,26-18+
Stored Murcko scaffold: n1c2c([CH]CCC2)c(-c3ccccc3)c4[CH]CCCc14

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.888; 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 · 1915705