Molecule card · MolClass #17002

1915135

1915135: 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: 17002
InChIKey: VIDGNEAGPCPFDI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(=O)C=2C(=O)CCN3c4ccccc4(NC=23)
Standard InChI: InChI=1S/C19H17N3O2/c1-12-6-8-13(9-7-12)20-19(24)17-16(23)10-11-22-15-5-3-2-4-14(15)21-18(17)22/h2-9,21H,10-11H2,1H3,(H,20,24)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C=2[CH]CCN3c4ccccc4NC23

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: 61.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.607; 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 · 1915135