Molecule card · MolClass #17673

1946594

1946594: 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: 17673
InChIKey: MOVDKJOHPSYMSP-YBEGLDIGSA-N
Canonical SMILES: Cc2cc(C=C1NC(=O)NC1(=O))c(C)n2c3ccc(cc3)N(C)C
Standard InChI: InChI=1S/C18H20N4O2/c1-11-9-13(10-16-17(23)20-18(24)19-16)12(2)22(11)15-7-5-14(6-8-15)21(3)4/h5-10H,1-4H3,(H2,19,20,23,24)/b16-10-
Stored Murcko scaffold: c1ccc(cc1)-n2ccc(C=C3[CH]N[CH]N3)c2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.973; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1946594