Molecule card · MolClass #17630

1981768

1981768: 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: 17630
InChIKey: HDHIFBMQPCSLEP-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)N=C4NC(N(c2cccc(C)c2)C34(CCCC3))=S
Standard InChI: InChI=1S/C21H23N3S/c1-15-7-5-9-17(13-15)22-19-21(11-3-4-12-21)24(20(25)23-19)18-10-6-8-16(2)14-18/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,23,25)
Stored Murcko scaffold: N(c1ccccc1)=C2N[CH]N(c3ccccc3)C24CCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.37; 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 · 1981768