Molecule card · MolClass #15420

1981612

1981612: 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: 15420
InChIKey: AJMMRFOQOIDSQS-ZVHZXABRSA-N
Canonical SMILES: Cc1cccc(c1)n2nnnc2C3(CCCCC3)N=Cc4ccc(cc4Cl)Cl
Standard InChI: InChI=1S/C21H21Cl2N5/c1-15-6-5-7-18(12-15)28-20(25-26-27-28)21(10-3-2-4-11-21)24-14-16-8-9-17(22)13-19(16)23/h5-9,12-14H,2-4,10-11H2,1H3/b24-14+
Stored Murcko scaffold: n1nc(n(n1)-c2ccccc2)C3(N=Cc4ccccc4)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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.889; 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.

Auto-fluorescence Prediction
Dataset #13 · 1981612