Molecule card · MolClass #18049

1924989

1924989: 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: 18049
InChIKey: HDDBMPAGTLXSAW-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c3nn(cc3(C=C2C(=O)CC(C)(C)CC2(=O)))c4ccccc4
Standard InChI: InChI=1S/C25H24N2O2/c1-17-9-11-18(12-10-17)24-19(16-27(26-24)20-7-5-4-6-8-20)13-21-22(28)14-25(2,3)15-23(21)29/h4-13,16H,14-15H2,1-3H3
Stored Murcko scaffold: n1c(-c2ccccc2)c(C=C3[CH]CCC[CH]3)cn1-c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.432; 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 · 1924989