Molecule card · MolClass #18042

1974247

1974247: 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: 18042
InChIKey: JDBPNCSZIHLCFS-UHFFFAOYSA-N
Canonical SMILES: Cc3nc(NC=1NC(=O)CC(N=1)C(=O)Nc2ccc(cc2)Cl)nc4ccccc34
Standard InChI: InChI=1S/C20H17ClN6O2/c1-11-14-4-2-3-5-15(14)24-19(22-11)27-20-25-16(10-17(28)26-20)18(29)23-13-8-6-12(21)7-9-13/h2-9,16H,10H2,1H3,(H,23,29)(H2,22,24,25,26,27,28)
Stored Murcko scaffold: n1cc2ccccc2nc1NC3=NC([CH]Nc4ccccc4)C[CH]N3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.842 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.939; 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 · 1974247