Molecule card · MolClass #16770

2065857

2065857: 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: 16770
InChIKey: MHVSRXLOLJTZIE-SNVMCYLTSA-N
Canonical SMILES: C=C1CCC3CC1C(C)N(N=Nc2ccc(cc2)Br)C3(C)(C)
Standard InChI: InChI=1S/C18H24BrN3/c1-12-5-6-14-11-17(12)13(2)22(18(14,3)4)21-20-16-9-7-15(19)8-10-16/h7-10,13-14,17H,1,5-6,11H2,2-4H3/t13-,14?,17-/m1/s1
Stored Murcko scaffold: N(=NN1CC2[CH]CCC(C1)C2)c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.969; 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 · 2065857