Molecule card · MolClass #13530

1921182

1921182: 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: 13530
InChIKey: MVDZKQFFHOJWFC-UHFFFAOYSA-N
Canonical SMILES: O=C1C9C(C(=O)N1c3cccc2ccccc23)C8(c4ccccc4)(C(=O)C9(c5ccccc5)(C(c6ccccc6)C8(c7ccccc7)))
Standard InChI: InChI=1S/C43H31NO3/c45-39-37-38(40(46)44(39)34-27-15-21-28-16-13-14-26-33(28)34)43(32-24-11-4-12-25-32)36(30-19-7-2-8-20-30)35(29-17-5-1-6-18-29)42(37,41(43)47)31-22-9-3-10-23-31/h1-27,35-38H
Stored Murcko scaffold: c1ccc(cc1)C2C(c3ccccc3)C4([CH]C2(c5ccccc5)C6[CH]N([CH]C64)c7cccc8ccccc87)c9ccccc9

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 609.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.477; 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 · 1921182