Molecule card · MolClass #13271

1918921

1918921: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 13271
InChIKey: JCCWWBMQBZCBPV-SQFISAMPSA-N
Canonical SMILES: CC(C)(C)C(C=Cc1ccc(cc1Cl)Cl)n2nnnc2C3(CCCCC3)Nc4ccccc4
Standard InChI: InChI=1S/C26H31Cl2N5/c1-25(2,3)23(15-13-19-12-14-20(27)18-22(19)28)33-24(30-31-32-33)26(16-8-5-9-17-26)29-21-10-6-4-7-11-21/h4,6-7,10-15,18,23,29H,5,8-9,16-17H2,1-3H3/b15-13-
Stored Murcko scaffold: n1nc(n(n1)CC=Cc2ccccc2)C3(Nc4ccccc4)CCCCC3

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.213; 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 · 1918921
Auto-fluorescence Prediction
Dataset #13 · 1918921