Molecule card · MolClass #13253

1918808

1918808: 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: 13253
InChIKey: UYFPBMFDGJGYIQ-QVIHXGFCSA-N
Canonical SMILES: O=C(CCCN4C(=O)C(=C3C(=O)N(CCCC(=O)N1CCC(C1)c2ccccc2)C(=S)S3)SC4=S)N5CCC(C5)c6ccccc6
Standard InChI: InChI=1S/C34H36N4O4S4/c39-27(35-19-15-25(21-35)23-9-3-1-4-10-23)13-7-17-37-31(41)29(45-33(37)43)30-32(42)38(34(44)46-30)18-8-14-28(40)36-20-16-26(22-36)24-11-5-2-6-12-24/h1-6,9-12,25-26H,7-8,13-22H2/b30-29+
Stored Murcko scaffold: S1[CH]N([CH]C1=C2S[CH]N([CH]2)CCC[CH]N3CCC(c4ccccc4)C3)CCC[CH]N5CCC(c6ccccc6)C5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 196.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 692.94 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.414; 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 · 1918808