Molecule card · MolClass #17500

1940543

1940543: 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: 17500
InChIKey: BVQGRWBZFWNIFF-BRJLIKDPSA-N
Canonical SMILES: Cc1ccc(C(C)C)c(c1)OCCOc3ccc(cc3(C=Nn2cnnc2))Cl
Standard InChI: InChI=1S/C21H23ClN4O2/c1-15(2)19-6-4-16(3)10-21(19)28-9-8-27-20-7-5-18(22)11-17(20)12-25-26-13-23-24-14-26/h4-7,10-15H,8-9H2,1-3H3/b25-12+
Stored Murcko scaffold: n1ncn(N=Cc2ccccc2OCCOc3ccccc3)c1

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.887 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.343; 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 · 1940543